1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea

C17H21N5O2 — CID 90544748

IUPAC1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(N3CCCCC3)ncn2)cc1
InChIInChI=1S/C17H21N5O2/c1-24-14-7-5-13(6-8-14)20-17(23)21-15-11-16(19-12-18-15)22-9-3-2-4-10-22/h5-8,11-12H,2-4,9-10H2,1H3,(H2,18,19,20,21,23)
InChIKeyQDDGVBSNCSMYKG-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.12
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea

1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea (PubChem CID 90544748) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
PubChem CID90544748
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(N3CCCCC3)ncn2)cc1
InChIInChI=1S/C17H21N5O2/c1-24-14-7-5-13(6-8-14)20-17(23)21-15-11-16(19-12-18-15)22-9-3-2-4-10-22/h5-8,11-12H,2-4,9-10H2,1H3,(H2,18,19,20,21,23)
InChIKeyQDDGVBSNCSMYKG-UHFFFAOYSA-N
XLogP3.12
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544742
1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 90545107
2-(4-methoxyphenoxy)-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)acetamide
CID 90544868
1-(2,3-dimethoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544779
1-(4-methoxyphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298472
1-(3-fluorophenyl)-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)urea
CID 90545095
1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
CID 90544020
1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748140
(3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975929
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748172
1-(2-fluorophenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544753
1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 57465551

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea (CID 90544748) is 1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea is COc1ccc(NC(=O)Nc2cc(N3CCCCC3)ncn2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea?
The InChIKey is QDDGVBSNCSMYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-24-14-7-5-13(6-8-14)20-17(23)21-15-11-16(19-12-18-15)22-9-3-2-4-10-22/h5-8,11-12H,2-4,9-10H2,1H3,(H2,18,19,20,21,23).
What are the key properties of 1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea?
1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea has a molecular weight of 327.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea is sourced from PubChem (CID 90544748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).