1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea

C18H22ClN5O3 — CID 55809472

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
SMILESCOc1cc(OC)c(NC(=O)NC2CCCN(c3ncccn3)C2)cc1Cl
InChIInChI=1S/C18H22ClN5O3/c1-26-15-10-16(27-2)14(9-13(15)19)23-18(25)22-12-5-3-8-24(11-12)17-20-6-4-7-21-17/h4,6-7,9-10,12H,3,5,8,11H2,1-2H3,(H2,22,23,25)
InChIKeyJWCFQVCUODVZOG-UHFFFAOYSA-N
MW391.86 g/mol
LogP2.94
Rot. Bonds5

About 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea

1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea (PubChem CID 55809472) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
PubChem CID55809472
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
SMILESCOc1cc(OC)c(NC(=O)NC2CCCN(c3ncccn3)C2)cc1Cl
InChIInChI=1S/C18H22ClN5O3/c1-26-15-10-16(27-2)14(9-13(15)19)23-18(25)22-12-5-3-8-24(11-12)17-20-6-4-7-21-17/h4,6-7,9-10,12H,3,5,8,11H2,1-2H3,(H2,22,23,25)
InChIKeyJWCFQVCUODVZOG-UHFFFAOYSA-N
XLogP2.94
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 39964617
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 136525855
1-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 55809342
3,5-dimethoxy-4-phenylmethoxy-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide
CID 55803613
N-[4-fluoro-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]carbamoylamino]phenyl]propanamide
CID 97438128
(2R)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 119857933
(2S)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide
CID 79024327
1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 91968122
N-(4-fluoro-2-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 47024487
2-ethoxy-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide
CID 60793288
2-(3-chlorophenyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
CID 42592251
(3R)-N-(2,6-dimethoxyphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 1452473

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea (CID 55809472) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea is COc1cc(OC)c(NC(=O)NC2CCCN(c3ncccn3)C2)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
The InChIKey is JWCFQVCUODVZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3/c1-26-15-10-16(27-2)14(9-13(15)19)23-18(25)22-12-5-3-8-24(11-12)17-20-6-4-7-21-17/h4,6-7,9-10,12H,3,5,8,11H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea has a molecular weight of 391.86 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea is sourced from PubChem (CID 55809472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).