4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine

C18H24N4 — CID 112889908

IUPAC4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine
SMILESCc1ccccc1CNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C18H24N4/c1-15-8-4-5-9-16(15)14-20-18-19-11-10-17(21-18)22-12-6-2-3-7-13-22/h4-5,8-11H,2-3,6-7,12-14H2,1H3,(H,19,20,21)
InChIKeyNNZGHXXTDZUXSG-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.78
Rot. Bonds4

About 4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine (PubChem CID 112889908) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine
PubChem CID112889908
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine
SMILESCc1ccccc1CNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C18H24N4/c1-15-8-4-5-9-16(15)14-20-18-19-11-10-17(21-18)22-12-6-2-3-7-13-22/h4-5,8-11H,2-3,6-7,12-14H2,1H3,(H,19,20,21)
InChIKeyNNZGHXXTDZUXSG-UHFFFAOYSA-N
XLogP3.78
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methylphenyl)methyl]-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112885068
4-(azepan-1-yl)-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 112893866
1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-methylphenyl)methyl]methanamine
CID 163367035
4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 112892567
N-(2,3-dimethylphenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884524
N-(2-methylpropyl)-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883334
4-(azepan-1-yl)-N-tert-butylpyrimidin-2-amine
CID 112899807
4-(2-methyl-2,3-dihydroindol-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine
CID 112889950
N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 166225722
N-[(2-methoxyphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112892285
2-N-[(2-methylphenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112881992
4-N,4-N-diethyl-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889893

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine (CID 112889908) is 4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine is Cc1ccccc1CNc1nccc(N2CCCCCC2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine?
The InChIKey is NNZGHXXTDZUXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4/c1-15-8-4-5-9-16(15)14-20-18-19-11-10-17(21-18)22-12-6-2-3-7-13-22/h4-5,8-11H,2-3,6-7,12-14H2,1H3,(H,19,20,21).
What are the key properties of 4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine has a molecular weight of 296.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 112889908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).