1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea

C18H20N6O2 — CID 55695844

IUPAC1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
SMILESN#CCOc1ccc(NC(=O)NC2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C18H20N6O2/c19-8-13-26-16-4-2-14(3-5-16)22-18(25)23-15-6-11-24(12-7-15)17-20-9-1-10-21-17/h1-5,9-10,15H,6-7,11-13H2,(H2,22,23,25)
InChIKeyLJPATJBFGJHDIH-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.17
Rot. Bonds5

About 1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea

1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea (PubChem CID 55695844) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
PubChem CID55695844
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
SMILESN#CCOc1ccc(NC(=O)NC2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C18H20N6O2/c19-8-13-26-16-4-2-14(3-5-16)22-18(25)23-15-6-11-24(12-7-15)17-20-9-1-10-21-17/h1-5,9-10,15H,6-7,11-13H2,(H2,22,23,25)
InChIKeyLJPATJBFGJHDIH-UHFFFAOYSA-N
XLogP2.17
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989106
1-(4-ethoxyphenyl)-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 99713321
1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 126766366
1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea
CID 51116767
1-cyclopropyl-3-(4-ethoxyphenyl)urea
CID 17264486
N-(4-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3223122
1-(4-ethoxyphenyl)-3-(4-pyrimidin-2-yloxycyclohexyl)urea
CID 90633477
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 55740254
1-phenyl-3-[1-(3-propan-2-yloxypyrazin-2-yl)piperidin-4-yl]urea
CID 133468525
N-[4-(cyanomethoxy)phenyl]cyclooctanecarboxamide
CID 65018856
1-[(3,5-dimethoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 55922079
2-[4-(cyclopentylcarbamoylamino)phenoxy]acetic acid
CID 63772718

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea (CID 55695844) is 1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea is N#CCOc1ccc(NC(=O)NC2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The InChIKey is LJPATJBFGJHDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c19-8-13-26-16-4-2-14(3-5-16)22-18(25)23-15-6-11-24(12-7-15)17-20-9-1-10-21-17/h1-5,9-10,15H,6-7,11-13H2,(H2,22,23,25).
What are the key properties of 1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea has a molecular weight of 352.40 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 55695844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).