1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea

C20H27N5O3 — CID 122318416

IUPAC1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESCOc1ccc(NC(=O)NCc2nc(C)cc(N3CCCCC3)n2)cc1OC
InChIInChI=1S/C20H27N5O3/c1-14-11-19(25-9-5-4-6-10-25)24-18(22-14)13-21-20(26)23-15-7-8-16(27-2)17(12-15)28-3/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H2,21,23,26)
InChIKeyTWTZLSXVNSPNMT-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.11
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea

1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea (PubChem CID 122318416) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
PubChem CID122318416
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESCOc1ccc(NC(=O)NCc2nc(C)cc(N3CCCCC3)n2)cc1OC
InChIInChI=1S/C20H27N5O3/c1-14-11-19(25-9-5-4-6-10-25)24-18(22-14)13-21-20(26)23-15-7-8-16(27-2)17(12-15)28-3/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H2,21,23,26)
InChIKeyTWTZLSXVNSPNMT-UHFFFAOYSA-N
XLogP3.11
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318124
1-(2-methoxyphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 71807403
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317727
1-(2,4-dimethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318117
1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318115
1-(2,5-difluorophenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318167
3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122317873
N-(3,4-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 121032039
1-(3-methoxyphenyl)-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea
CID 91966881
1-(2,3-dimethylphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317720
1-(2-methoxyphenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 122317784
3,4-dimethoxy-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]benzamide
CID 91966844

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea (CID 122318416) is 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea is COc1ccc(NC(=O)NCc2nc(C)cc(N3CCCCC3)n2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The InChIKey is TWTZLSXVNSPNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-14-11-19(25-9-5-4-6-10-25)24-18(22-14)13-21-20(26)23-15-7-8-16(27-2)17(12-15)28-3/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H2,21,23,26).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea has a molecular weight of 385.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea is sourced from PubChem (CID 122318416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).