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

C18H24N4O — CID 112892567

IUPAC4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nccc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C18H24N4O/c1-23-16-8-6-15(7-9-16)14-20-18-19-11-10-17(21-18)22-12-4-2-3-5-13-22/h6-11H,2-5,12-14H2,1H3,(H,19,20,21)
InChIKeyGKGUJVANUZYTEG-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.48
Rot. Bonds5

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

4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 112892567) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
PubChem CID112892567
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nccc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C18H24N4O/c1-23-16-8-6-15(7-9-16)14-20-18-19-11-10-17(21-18)22-12-4-2-3-5-13-22/h6-11H,2-5,12-14H2,1H3,(H,19,20,21)
InChIKeyGKGUJVANUZYTEG-UHFFFAOYSA-N
XLogP3.48
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193922
4-(azepan-1-yl)-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 112893866
N-[2-(4-methoxyphenyl)ethyl]-4-morpholin-4-ylpyrimidin-2-amine
CID 112886390
4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086216
4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904413
4-methoxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]pyrimidin-2-amine
CID 18167056
4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine
CID 112889908
N-(2-methylpropyl)-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883334
4-(azepan-1-yl)-N-tert-butylpyrimidin-2-amine
CID 112899807
N-[(4-methylphenyl)methyl]-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112885070
4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-prop-2-enylpyrimidin-2-amine
CID 112882740
4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-2-amine
CID 112900262

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (CID 112892567) is 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is COc1ccc(CNc2nccc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The InChIKey is GKGUJVANUZYTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-23-16-8-6-15(7-9-16)14-20-18-19-11-10-17(21-18)22-12-4-2-3-5-13-22/h6-11H,2-5,12-14H2,1H3,(H,19,20,21).
What are the key properties of 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 312.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 112892567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).