4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine

C18H23ClN6O2 — CID 22526145

IUPAC4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCN2CCCCC2)ncnc1NCc1ccccc1Cl
InChIInChI=1S/C18H23ClN6O2/c19-15-7-3-2-6-14(15)12-21-18-16(25(26)27)17(22-13-23-18)20-8-11-24-9-4-1-5-10-24/h2-3,6-7,13H,1,4-5,8-12H2,(H2,20,21,22,23)
InChIKeyVPDOUHUQYIGXAG-UHFFFAOYSA-N
MW390.88 g/mol
LogP3.55
Rot. Bonds8

About 4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine

4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine (PubChem CID 22526145) has the molecular formula C18H23ClN6O2 and a molecular weight of 390.88 g/mol. Its IUPAC name is 4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
PubChem CID22526145
Molecular FormulaC18H23ClN6O2
Molecular Weight390.88 g/mol
Exact Mass390.16
IUPAC Name4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCN2CCCCC2)ncnc1NCc1ccccc1Cl
InChIInChI=1S/C18H23ClN6O2/c19-15-7-3-2-6-14(15)12-21-18-16(25(26)27)17(22-13-23-18)20-8-11-24-9-4-1-5-10-24/h2-3,6-7,13H,1,4-5,8-12H2,(H2,20,21,22,23)
InChIKeyVPDOUHUQYIGXAG-UHFFFAOYSA-N
XLogP3.55
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 53.55
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

4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22538950
4-N-[(4-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526075
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526142
6-N-butyl-5-nitro-4-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 23486711
4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22533029
N-[(2-chlorophenyl)methyl]-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22538961
5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486506
4-N-(3-bromophenyl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526114
5-nitro-N-(2-piperidin-1-ylethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22526127
2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526083
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
CID 23491004

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine (CID 22526145) is 4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCCN2CCCCC2)ncnc1NCc1ccccc1Cl.
What is the InChIKey of 4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
The InChIKey is VPDOUHUQYIGXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O2/c19-15-7-3-2-6-14(15)12-21-18-16(25(26)27)17(22-13-23-18)20-8-11-24-9-4-1-5-10-24/h2-3,6-7,13H,1,4-5,8-12H2,(H2,20,21,22,23).
What are the key properties of 4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine has a molecular weight of 390.88 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22526145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).