4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine

C18H30N6O2 — CID 22526142

IUPAC4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCN2CCCCC2)ncnc1NC1CCCCCC1
InChIInChI=1S/C18H30N6O2/c25-24(26)16-17(19-10-13-23-11-6-3-7-12-23)20-14-21-18(16)22-15-8-4-1-2-5-9-15/h14-15H,1-13H2,(H2,19,20,21,22)
InChIKeyKVWLOWHCNCDWAV-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.42
Rot. Bonds7

About 4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine

4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine (PubChem CID 22526142) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
PubChem CID22526142
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC Name4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCN2CCCCC2)ncnc1NC1CCCCCC1
InChIInChI=1S/C18H30N6O2/c25-24(26)16-17(19-10-13-23-11-6-3-7-12-23)20-14-21-18(16)22-15-8-4-1-2-5-9-15/h14-15H,1-13H2,(H2,19,20,21,22)
InChIKeyKVWLOWHCNCDWAV-UHFFFAOYSA-N
XLogP3.42
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.42
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-cycloheptyl-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22538765
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 22526030
6-N-butyl-5-nitro-4-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 23486711
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526145
4-N-cyclohexyl-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23487712
4-N-[(4-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526075
6-(azepan-1-yl)-N-cyclopentyl-5-nitropyrimidin-4-amine
CID 23489844
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
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

Frequently Asked Questions

What is the IUPAC name of 4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine (CID 22526142) is 4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCCN2CCCCC2)ncnc1NC1CCCCCC1.
What is the InChIKey of 4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
The InChIKey is KVWLOWHCNCDWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2/c25-24(26)16-17(19-10-13-23-11-6-3-7-12-23)20-14-21-18(16)22-15-8-4-1-2-5-9-15/h14-15H,1-13H2,(H2,19,20,21,22).
What are the key properties of 4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine has a molecular weight of 362.48 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22526142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).