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

C20H29N5O — CID 19137826

IUPAC6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine
SMILESCCCCOc1ccc(Nc2ncnc(N3CCCCCC3)c2N)cc1
InChIInChI=1S/C20H29N5O/c1-2-3-14-26-17-10-8-16(9-11-17)24-19-18(21)20(23-15-22-19)25-12-6-4-5-7-13-25/h8-11,15H,2-7,12-14,21H2,1H3,(H,22,23,24)
InChIKeyZLHWCNSKGKDAQK-UHFFFAOYSA-N
MW355.49 g/mol
LogP4.36
Rot. Bonds7

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

6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine (PubChem CID 19137826) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine
PubChem CID19137826
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine
SMILESCCCCOc1ccc(Nc2ncnc(N3CCCCCC3)c2N)cc1
InChIInChI=1S/C20H29N5O/c1-2-3-14-26-17-10-8-16(9-11-17)24-19-18(21)20(23-15-22-19)25-12-6-4-5-7-13-25/h8-11,15H,2-7,12-14,21H2,1H3,(H,22,23,24)
InChIKeyZLHWCNSKGKDAQK-UHFFFAOYSA-N
XLogP4.36
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489348
4-N-(4-ethoxyphenyl)-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 19137693
6-(azepan-1-yl)-4-N-(4-bromophenyl)pyrimidine-4,5-diamine
CID 19137871
6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
CID 19137872
4-N-(4-bromophenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 19137506
6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine
CID 19143097
6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine
CID 22547783
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544296
6-piperidin-1-yl-4-N-pyridin-4-ylpyrimidine-4,5-diamine
CID 22543393
4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine
CID 19135400

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine (CID 19137826) is 6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine is CCCCOc1ccc(Nc2ncnc(N3CCCCCC3)c2N)cc1.
What is the InChIKey of 6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine?
The InChIKey is ZLHWCNSKGKDAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-2-3-14-26-17-10-8-16(9-11-17)24-19-18(21)20(23-15-22-19)25-12-6-4-5-7-13-25/h8-11,15H,2-7,12-14,21H2,1H3,(H,22,23,24).
What are the key properties of 6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine?
6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine has a molecular weight of 355.49 g/mol, XLogP of 4.36, 7 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-butoxyphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19137826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).