2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine

C15H18Cl2N6O2 — CID 21077383

IUPAC2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine
SMILESCN(C)CCCc1nc(Nc2ccc(Cl)c(Cl)c2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C15H18Cl2N6O2/c1-22(2)7-3-4-12-13(23(24)25)14(18)21-15(20-12)19-9-5-6-10(16)11(17)8-9/h5-6,8H,3-4,7H2,1-2H3,(H3,18,19,20,21)
InChIKeyHVSQWBBCBOCARK-UHFFFAOYSA-N
MW385.26 g/mol
LogP3.51
Rot. Bonds7

About 2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine

2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 21077383) has the molecular formula C15H18Cl2N6O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine
PubChem CID21077383
Molecular FormulaC15H18Cl2N6O2
Molecular Weight385.26 g/mol
Exact Mass384.09
IUPAC Name2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine
SMILESCN(C)CCCc1nc(Nc2ccc(Cl)c(Cl)c2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C15H18Cl2N6O2/c1-22(2)7-3-4-12-13(23(24)25)14(18)21-15(20-12)19-9-5-6-10(16)11(17)8-9/h5-6,8H,3-4,7H2,1-2H3,(H3,18,19,20,21)
InChIKeyHVSQWBBCBOCARK-UHFFFAOYSA-N
XLogP3.51
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3,4-dichlorophenyl)-4-N-[3-(dimethylamino)propyl]-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
CID 134261293
2-N-(3-chlorophenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3756712
2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717
2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3371327
4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine
CID 4677450
3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945576
6-ethyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 68895391
2-N-(2,6-dichlorophenyl)-5-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 67280857
2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3501575
3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
CID 7480450
2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3292310
2-N-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 53437451

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine (CID 21077383) is 2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine is CN(C)CCCc1nc(Nc2ccc(Cl)c(Cl)c2)nc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is HVSQWBBCBOCARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N6O2/c1-22(2)7-3-4-12-13(23(24)25)14(18)21-15(20-12)19-9-5-6-10(16)11(17)8-9/h5-6,8H,3-4,7H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine?
2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 385.26 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dichlorophenyl)-6-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 21077383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).