2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine

C18H33N7O2 — CID 7530383

IUPAC2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
SMILESCCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2C[C@H](C)C[C@H](C)C2)n1
InChIInChI=1S/C18H33N7O2/c1-5-23(6-2)9-7-8-20-18-21-16(19)15(25(26)27)17(22-18)24-11-13(3)10-14(4)12-24/h13-14H,5-12H2,1-4H3,(H3,19,20,21,22)/t13-,14+
InChIKeyKNFNEJODTLGCFZ-OKILXGFUSA-N
MW379.51 g/mol
LogP2.59
Rot. Bonds9

About 2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine

2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine (PubChem CID 7530383) has the molecular formula C18H33N7O2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
PubChem CID7530383
Molecular FormulaC18H33N7O2
Molecular Weight379.51 g/mol
Exact Mass379.27
IUPAC Name2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
SMILESCCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2C[C@H](C)C[C@H](C)C2)n1
InChIInChI=1S/C18H33N7O2/c1-5-23(6-2)9-7-8-20-18-21-16(19)15(25(26)27)17(22-18)24-11-13(3)10-14(4)12-24/h13-14H,5-12H2,1-4H3,(H3,19,20,21,22)/t13-,14+
InChIKeyKNFNEJODTLGCFZ-OKILXGFUSA-N
XLogP2.59
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine (CID 7530383) is 2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine is CCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2C[C@H](C)C[C@H](C)C2)n1.
What is the InChIKey of 2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is KNFNEJODTLGCFZ-OKILXGFUSA-N. The full InChI is InChI=1S/C18H33N7O2/c1-5-23(6-2)9-7-8-20-18-21-16(19)15(25(26)27)17(22-18)24-11-13(3)10-14(4)12-24/h13-14H,5-12H2,1-4H3,(H3,19,20,21,22)/t13-,14+.
What are the key properties of 2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 379.51 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 7530383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).