6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine

C17H23N5O — CID 19137874

IUPAC6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
SMILESCOc1ccc(Nc2ncnc(N3CCCCCC3)c2N)cc1
InChIInChI=1S/C17H23N5O/c1-23-14-8-6-13(7-9-14)21-16-15(18)17(20-12-19-16)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11,18H2,1H3,(H,19,20,21)
InChIKeyFUDRBEMEYIQUBJ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.19
Rot. Bonds4

About 6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine

6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine (PubChem CID 19137874) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
PubChem CID19137874
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
SMILESCOc1ccc(Nc2ncnc(N3CCCCCC3)c2N)cc1
InChIInChI=1S/C17H23N5O/c1-23-14-8-6-13(7-9-14)21-16-15(18)17(20-12-19-16)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11,18H2,1H3,(H,19,20,21)
InChIKeyFUDRBEMEYIQUBJ-UHFFFAOYSA-N
XLogP3.19
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine (CID 19137874) is 6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine is COc1ccc(Nc2ncnc(N3CCCCCC3)c2N)cc1.
What is the InChIKey of 6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine?
The InChIKey is FUDRBEMEYIQUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-23-14-8-6-13(7-9-14)21-16-15(18)17(20-12-19-16)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11,18H2,1H3,(H,19,20,21).
What are the key properties of 6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine?
6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine has a molecular weight of 313.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19137874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).