6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

C19H24ClFN6O2 — CID 68799270

IUPAC6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(NCc3ccc(F)cc3Cl)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24ClFN6O2/c20-15-8-14(21)6-5-13(15)10-24-19-25-16(17(27(28)29)18(23)26-19)7-11-1-3-12(9-22)4-2-11/h5-6,8,11-12H,1-4,7,9-10,22H2,(H3,23,24,25,26)
InChIKeyAECNZCTVLNBBMP-UHFFFAOYSA-N
MW422.89 g/mol
LogP3.68
Rot. Bonds7

About 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 68799270) has the molecular formula C19H24ClFN6O2 and a molecular weight of 422.89 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID68799270
Molecular FormulaC19H24ClFN6O2
Molecular Weight422.89 g/mol
Exact Mass422.16
IUPAC Name6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(NCc3ccc(F)cc3Cl)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24ClFN6O2/c20-15-8-14(21)6-5-13(15)10-24-19-25-16(17(27(28)29)18(23)26-19)7-11-1-3-12(9-22)4-2-11/h5-6,8,11-12H,1-4,7,9-10,22H2,(H3,23,24,25,26)
InChIKeyAECNZCTVLNBBMP-UHFFFAOYSA-N
XLogP3.68
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.68
H-Bond Donors ≤ 53
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'}

Analyze 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 69058129
6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 68801500
6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 69061239
6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 69056866
6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine
CID 68802352
6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 69057949
6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine
CID 68801049
2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone
CID 69059650
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 90816595
[2-[(2-chloro-4-fluorophenyl)methyl]cyclopentyl]methanamine
CID 81010671
6-[(4-aminocyclohexyl)methyl]-5-chloro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 69055085
2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3429791

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 68799270) is 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is NCC1CCC(Cc2nc(NCc3ccc(F)cc3Cl)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is AECNZCTVLNBBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN6O2/c20-15-8-14(21)6-5-13(15)10-24-19-25-16(17(27(28)29)18(23)26-19)7-11-1-3-12(9-22)4-2-11/h5-6,8,11-12H,1-4,7,9-10,22H2,(H3,23,24,25,26).
What are the key properties of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 422.89 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 68799270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).