1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea

C20H27N5O4 — CID 90546257

IUPAC1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(N3CCC(C)CC3)ncn2)cc(OC)c1OC
InChIInChI=1S/C20H27N5O4/c1-13-5-7-25(8-6-13)18-11-17(21-12-22-18)24-20(26)23-14-9-15(27-2)19(29-4)16(10-14)28-3/h9-13H,5-8H2,1-4H3,(H2,21,22,23,24,26)
InChIKeyAURZFYVYGJISDZ-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.38
Rot. Bonds6

About 1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea

1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 90546257) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID90546257
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(N3CCC(C)CC3)ncn2)cc(OC)c1OC
InChIInChI=1S/C20H27N5O4/c1-13-5-7-25(8-6-13)18-11-17(21-12-22-18)24-20(26)23-14-9-15(27-2)19(29-4)16(10-14)28-3/h9-13H,5-8H2,1-4H3,(H2,21,22,23,24,26)
InChIKeyAURZFYVYGJISDZ-UHFFFAOYSA-N
XLogP3.38
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6-morpholin-4-ylpyrimidin-4-yl)-3-(3,4,5-trimethoxyphenyl)urea
CID 90544408
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108992539
2-(4-methylpiperidin-1-yl)-N-(3,4,5-trimethoxyphenyl)pyridine-4-carboxamide
CID 109166542
1-(3-chloro-4-fluorophenyl)-3-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]urea
CID 90546264
1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea
CID 90546262
1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544748
4-chloro-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzamide
CID 90545984
2-(4-methylphenyl)-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]acetamide
CID 90546048
6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 112864677
1-(2,3-dimethoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544779
4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 122343655
3,4,5-trimethoxy-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545207

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea (CID 90546257) is 1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2cc(N3CCC(C)CC3)ncn2)cc(OC)c1OC.
What is the InChIKey of 1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is AURZFYVYGJISDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-13-5-7-25(8-6-13)18-11-17(21-12-22-18)24-20(26)23-14-9-15(27-2)19(29-4)16(10-14)28-3/h9-13H,5-8H2,1-4H3,(H2,21,22,23,24,26).
What are the key properties of 1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 401.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 90546257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).