1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C15H22N4O2 — CID 111630547

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCN(C)c1cc(CNC(=O)N[C@@H]2C=C[C@H](CO)C2)ccn1
InChIInChI=1S/C15H22N4O2/c1-19(2)14-8-11(5-6-16-14)9-17-15(21)18-13-4-3-12(7-13)10-20/h3-6,8,12-13,20H,7,9-10H2,1-2H3,(H2,17,18,21)/t12-,13+/m0/s1
InChIKeyNNHWXIYWRVKSHO-QWHCGFSZSA-N
MW290.37 g/mol
LogP0.88
Rot. Bonds5

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111630547) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111630547
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCN(C)c1cc(CNC(=O)N[C@@H]2C=C[C@H](CO)C2)ccn1
InChIInChI=1S/C15H22N4O2/c1-19(2)14-8-11(5-6-16-14)9-17-15(21)18-13-4-3-12(7-13)10-20/h3-6,8,12-13,20H,7,9-10H2,1-2H3,(H2,17,18,21)/t12-,13+/m0/s1
InChIKeyNNHWXIYWRVKSHO-QWHCGFSZSA-N
XLogP0.88
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630600
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631118
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111630857
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 86994177
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426710
4-ethyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyridine-2-carboxamide
CID 132970516
1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630699
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea
CID 111630846
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94149449
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 111630456
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3,4-dimethylbenzamide
CID 47028147
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 51082981

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111630547) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is CN(C)c1cc(CNC(=O)N[C@@H]2C=C[C@H](CO)C2)ccn1.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is NNHWXIYWRVKSHO-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-19(2)14-8-11(5-6-16-14)9-17-15(21)18-13-4-3-12(7-13)10-20/h3-6,8,12-13,20H,7,9-10H2,1-2H3,(H2,17,18,21)/t12-,13+/m0/s1.
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 290.37 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111630547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).