6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine

C19H26N4O3 — CID 112864677

IUPAC6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
SMILESCOc1cc(Nc2cc(N3CCCCCC3)ncn2)cc(OC)c1OC
InChIInChI=1S/C19H26N4O3/c1-24-15-10-14(11-16(25-2)19(15)26-3)22-17-12-18(21-13-20-17)23-8-6-4-5-7-9-23/h10-13H,4-9H2,1-3H3,(H,20,21,22)
InChIKeyWDIUPDFNNRHVLB-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.63
Rot. Bonds6

About 6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine

6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine (PubChem CID 112864677) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
PubChem CID112864677
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
SMILESCOc1cc(Nc2cc(N3CCCCCC3)ncn2)cc(OC)c1OC
InChIInChI=1S/C19H26N4O3/c1-24-15-10-14(11-16(25-2)19(15)26-3)22-17-12-18(21-13-20-17)23-8-6-4-5-7-9-23/h10-13H,4-9H2,1-3H3,(H,20,21,22)
InChIKeyWDIUPDFNNRHVLB-UHFFFAOYSA-N
XLogP3.63
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 112861254
1-(6-morpholin-4-ylpyrimidin-4-yl)-3-(3,4,5-trimethoxyphenyl)urea
CID 90544408
6-piperidin-1-yl-N-(2,4,6-trimethylphenyl)pyrimidin-4-amine
CID 112856096
1-N-phenyl-4-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 122282330
4-N,4-N-dimethyl-1-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 112855770
2-methyl-6-(4-methylpiperazin-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 112870800
4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112866539
1-(2,3-dimethoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544779
1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 90546257
N-(4-chloro-3-methylphenyl)-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 122282462
[6-(azepan-1-yl)pyrimidin-4-yl]hydrazine
CID 80927859
N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112864653

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine (CID 112864677) is 6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine is COc1cc(Nc2cc(N3CCCCCC3)ncn2)cc(OC)c1OC.
What is the InChIKey of 6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine?
The InChIKey is WDIUPDFNNRHVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-24-15-10-14(11-16(25-2)19(15)26-3)22-17-12-18(21-13-20-17)23-8-6-4-5-7-9-23/h10-13H,4-9H2,1-3H3,(H,20,21,22).
What are the key properties of 6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine?
6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine has a molecular weight of 358.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 112864677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).