1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea

C21H28N6O — CID 55746567

IUPAC1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCCC2)cc1)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H28N6O/c28-21(24-16-17-4-6-19(7-5-17)26-12-1-2-13-26)25-18-8-14-27(15-9-18)20-22-10-3-11-23-20/h3-7,10-11,18H,1-2,8-9,12-16H2,(H2,24,25,28)
InChIKeyRXZUJXVMFJKSTC-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.55
Rot. Bonds5

About 1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea

1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea (PubChem CID 55746567) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
PubChem CID55746567
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCCC2)cc1)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H28N6O/c28-21(24-16-17-4-6-19(7-5-17)26-12-1-2-13-26)25-18-8-14-27(15-9-18)20-22-10-3-11-23-20/h3-7,10-11,18H,1-2,8-9,12-16H2,(H2,24,25,28)
InChIKeyRXZUJXVMFJKSTC-UHFFFAOYSA-N
XLogP2.55
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-cycloheptyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
CID 71894125
1-[(3,5-dimethoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 55922079
1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 55768855
N-[(4-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 43814859
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 53498127
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 55740254
1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
CID 75134247
2-(4-phenylphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55721980
N-benzyl-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 53146132
1-(benzylcarbamoylamino)-N-(1-pyrimidin-2-ylpiperidin-3-yl)cyclopentane-1-carboxamide
CID 55967731
1-cycloheptyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 17456252
1-[1-(4-chlorophenyl)piperidin-4-yl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 166230289

Frequently Asked Questions

What is the IUPAC name of 1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
The IUPAC name of 1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea (CID 55746567) is 1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea is O=C(NCc1ccc(N2CCCC2)cc1)NC1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
The InChIKey is RXZUJXVMFJKSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c28-21(24-16-17-4-6-19(7-5-17)26-12-1-2-13-26)25-18-8-14-27(15-9-18)20-22-10-3-11-23-20/h3-7,10-11,18H,1-2,8-9,12-16H2,(H2,24,25,28).
What are the key properties of 1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea has a molecular weight of 380.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea is sourced from PubChem (CID 55746567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).