6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine

C20H28ClN7O2 — CID 69056866

IUPAC6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESCN(C)c1cccc(CNc2nc(N)c([N+](=O)[O-])c(CC3CCC(N)CC3)n2)c1Cl
InChIInChI=1S/C20H28ClN7O2/c1-27(2)16-5-3-4-13(17(16)21)11-24-20-25-15(18(28(29)30)19(23)26-20)10-12-6-8-14(22)9-7-12/h3-5,12,14H,6-11,22H2,1-2H3,(H3,23,24,25,26)
InChIKeyQCEAKYNLFOJORG-UHFFFAOYSA-N
MW433.94 g/mol
LogP3.36
Rot. Bonds7

About 6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine

6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 69056866) has the molecular formula C20H28ClN7O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID69056866
Molecular FormulaC20H28ClN7O2
Molecular Weight433.94 g/mol
Exact Mass433.20
IUPAC Name6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESCN(C)c1cccc(CNc2nc(N)c([N+](=O)[O-])c(CC3CCC(N)CC3)n2)c1Cl
InChIInChI=1S/C20H28ClN7O2/c1-27(2)16-5-3-4-13(17(16)21)11-24-20-25-15(18(28(29)30)19(23)26-20)10-12-6-8-14(22)9-7-12/h3-5,12,14H,6-11,22H2,1-2H3,(H3,23,24,25,26)
InChIKeyQCEAKYNLFOJORG-UHFFFAOYSA-N
XLogP3.36
TPSA136.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine (CID 69056866) is 6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine is CN(C)c1cccc(CNc2nc(N)c([N+](=O)[O-])c(CC3CCC(N)CC3)n2)c1Cl.
What is the InChIKey of 6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is QCEAKYNLFOJORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7O2/c1-27(2)16-5-3-4-13(17(16)21)11-24-20-25-15(18(28(29)30)19(23)26-20)10-12-6-8-14(22)9-7-12/h3-5,12,14H,6-11,22H2,1-2H3,(H3,23,24,25,26).
What are the key properties of 6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 433.94 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 69056866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).