6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine

C19H27N5 — CID 22547783

IUPAC6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine
SMILESCC(C)c1ccc(Nc2ncnc(N3CCCCCC3)c2N)cc1
InChIInChI=1S/C19H27N5/c1-14(2)15-7-9-16(10-8-15)23-18-17(20)19(22-13-21-18)24-11-5-3-4-6-12-24/h7-10,13-14H,3-6,11-12,20H2,1-2H3,(H,21,22,23)
InChIKeyBYFIGKNHBDEQQM-UHFFFAOYSA-N
MW325.46 g/mol
LogP4.31
Rot. Bonds4

About 6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine

6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine (PubChem CID 22547783) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is 6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine
PubChem CID22547783
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC Name6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine
SMILESCC(C)c1ccc(Nc2ncnc(N3CCCCCC3)c2N)cc1
InChIInChI=1S/C19H27N5/c1-14(2)15-7-9-16(10-8-15)23-18-17(20)19(22-13-21-18)24-11-5-3-4-6-12-24/h7-10,13-14H,3-6,11-12,20H2,1-2H3,(H,21,22,23)
InChIKeyBYFIGKNHBDEQQM-UHFFFAOYSA-N
XLogP4.31
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
CID 19137872
6-(azepan-1-yl)-4-N-(4-bromophenyl)pyrimidine-4,5-diamine
CID 19137871
4-N-(4-bromophenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 19137506
6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19137874
4-N-(4-ethylphenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 22544263
6-piperidin-1-yl-4-N-pyridin-4-ylpyrimidine-4,5-diamine
CID 22543393
6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine
CID 19137826
4-N-(3-methylphenyl)-6-pyrrolidin-1-ylpyrimidine-4,5-diamine
CID 19137318
4-hydrazinyl-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137338
4-N-(2,5-dimethylphenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 22546979
dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547584
4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 19134754

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine (CID 22547783) is 6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine is CC(C)c1ccc(Nc2ncnc(N3CCCCCC3)c2N)cc1.
What is the InChIKey of 6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine?
The InChIKey is BYFIGKNHBDEQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5/c1-14(2)15-7-9-16(10-8-15)23-18-17(20)19(22-13-21-18)24-11-5-3-4-6-12-24/h7-10,13-14H,3-6,11-12,20H2,1-2H3,(H,21,22,23).
What are the key properties of 6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine?
6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine has a molecular weight of 325.46 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22547783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).