3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide

C49H80N16O8S — CID 162218702

IUPAC3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCN(C)CCCN.CNC(=O)c1ccc(C)c(Nc2nc(NCCCN(C)C)nc(N(C)CC(C)(C)C)c2[N+](=O)[O-])c1.CNC(=O)c1ccc(C)c(Nc2nc(S(C)(=O)=O)nc(N(C)CC(C)(C)C)c2[N+](=O)[O-])c1
InChIInChI=1S/C24H38N8O3.C20H28N6O5S.C5H14N2/c1-16-10-11-17(22(33)25-5)14-18(16)27-20-19(32(34)35)21(31(8)15-24(2,3)4)29-23(28-20)26-12-9-13-30(6)7;1-12-8-9-13(18(27)21-5)10-14(12)22-16-15(26(28)29)17(25(6)11-20(2,3)4)24-19(23-16)32(7,30)31;1-7(2)5-3-4-6/h10-11,14H,9,12-13,15H2,1-8H3,(H,25,33)(H2,26,27,28,29);8-10H,11H2,1-7H3,(H,21,27)(H,22,23,24);3-6H2,1-2H3
InChIKeyZTVFHQDJEOPCKC-UHFFFAOYSA-N
MW1053.35 g/mol
LogP6.22
Rot. Bonds21

About 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide

3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide (PubChem CID 162218702) has the molecular formula C49H80N16O8S and a molecular weight of 1053.35 g/mol. Its IUPAC name is 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
PubChem CID162218702
Molecular FormulaC49H80N16O8S
Molecular Weight1053.35 g/mol
Exact Mass1052.61
IUPAC Name3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCN(C)CCCN.CNC(=O)c1ccc(C)c(Nc2nc(NCCCN(C)C)nc(N(C)CC(C)(C)C)c2[N+](=O)[O-])c1.CNC(=O)c1ccc(C)c(Nc2nc(S(C)(=O)=O)nc(N(C)CC(C)(C)C)c2[N+](=O)[O-])c1
InChIInChI=1S/C24H38N8O3.C20H28N6O5S.C5H14N2/c1-16-10-11-17(22(33)25-5)14-18(16)27-20-19(32(34)35)21(31(8)15-24(2,3)4)29-23(28-20)26-12-9-13-30(6)7;1-12-8-9-13(18(27)21-5)10-14(12)22-16-15(26(28)29)17(25(6)11-20(2,3)4)24-19(23-16)32(7,30)31;1-7(2)5-3-4-6/h10-11,14H,9,12-13,15H2,1-8H3,(H,25,33)(H2,26,27,28,29);8-10H,11H2,1-7H3,(H,21,27)(H,22,23,24);3-6H2,1-2H3
InChIKeyZTVFHQDJEOPCKC-UHFFFAOYSA-N
XLogP6.22
TPSA305.25 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001053.35
LogP ≤ 56.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide (CID 162218702) is 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide is CN(C)CCCN.CNC(=O)c1ccc(C)c(Nc2nc(NCCCN(C)C)nc(N(C)CC(C)(C)C)c2[N+](=O)[O-])c1.CNC(=O)c1ccc(C)c(Nc2nc(S(C)(=O)=O)nc(N(C)CC(C)(C)C)c2[N+](=O)[O-])c1.
What is the InChIKey of 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The InChIKey is ZTVFHQDJEOPCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N8O3.C20H28N6O5S.C5H14N2/c1-16-10-11-17(22(33)25-5)14-18(16)27-20-19(32(34)35)21(31(8)15-24(2,3)4)29-23(28-20)26-12-9-13-30(6)7;1-12-8-9-13(18(27)21-5)10-14(12)22-16-15(26(28)29)17(25(6)11-20(2,3)4)24-19(23-16)32(7,30)31;1-7(2)5-3-4-6/h10-11,14H,9,12-13,15H2,1-8H3,(H,25,33)(H2,26,27,28,29);8-10H,11H2,1-7H3,(H,21,27)(H,22,23,24);3-6H2,1-2H3.
What are the key properties of 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 1053.35 g/mol, XLogP of 6.22, 21 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 162218702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).