2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine

C19H26N4 — CID 112899263

IUPAC2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine
SMILESc1ccc(CCCNc2ccnc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C19H26N4/c1-2-7-16-23(15-6-1)19-21-14-12-18(22-19)20-13-8-11-17-9-4-3-5-10-17/h3-5,9-10,12,14H,1-2,6-8,11,13,15-16H2,(H,20,21,22)
InChIKeyMQCRRCMFQOJRHB-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.90
Rot. Bonds6

About 2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine

2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine (PubChem CID 112899263) has the molecular formula C19H26N4 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine
PubChem CID112899263
Molecular FormulaC19H26N4
Molecular Weight310.44 g/mol
Exact Mass310.22
IUPAC Name2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine
SMILESc1ccc(CCCNc2ccnc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C19H26N4/c1-2-7-16-23(15-6-1)19-21-14-12-18(22-19)20-13-8-11-17-9-4-3-5-10-17/h3-5,9-10,12,14H,1-2,6-8,11,13,15-16H2,(H,20,21,22)
InChIKeyMQCRRCMFQOJRHB-UHFFFAOYSA-N
XLogP3.90
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-phenylpropyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112898819
2-(azepan-1-yl)-N-benzylpyrimidin-4-amine
CID 112889457
2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)pyrimidin-4-amine
CID 46891062
2-(azepan-1-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 112894924
3-[(2-piperidin-1-ylpyrimidin-4-yl)amino]propanoic acid
CID 122048200
N-(3-methylbutyl)-2-piperidin-1-ylpyrimidin-4-amine
CID 112884684
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)pyrimidin-4-amine
CID 112893947
2-piperidin-1-yl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 112884645
N-[2-(cyclohexen-1-yl)ethyl]-2-piperidin-1-ylpyrimidin-4-amine
CID 112884620
N-[2-(1H-indol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884031
2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine
CID 112901497
2-(4-benzylpiperidin-1-yl)-N-[2-(4-fluorophenyl)ethyl]pyrimidin-4-amine
CID 112894699

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine?
The IUPAC name of 2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine (CID 112899263) is 2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine?
The canonical SMILES for 2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine is c1ccc(CCCNc2ccnc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine?
The InChIKey is MQCRRCMFQOJRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4/c1-2-7-16-23(15-6-1)19-21-14-12-18(22-19)20-13-8-11-17-9-4-3-5-10-17/h3-5,9-10,12,14H,1-2,6-8,11,13,15-16H2,(H,20,21,22).
What are the key properties of 2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine?
2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine has a molecular weight of 310.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine is sourced from PubChem (CID 112899263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).