1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea

C17H21N5O — CID 56814220

IUPAC1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
SMILESO=C(NCCNc1ncccn1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C17H21N5O/c23-16(21-12-11-20-15-18-9-4-10-19-15)22-13-17(7-8-17)14-5-2-1-3-6-14/h1-6,9-10H,7-8,11-13H2,(H,18,19,20)(H2,21,22,23)
InChIKeyOHXYHNYOQXYIMG-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.92
Rot. Bonds7

About 1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea

1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea (PubChem CID 56814220) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea.

Molecular Properties

Compound Name1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
PubChem CID56814220
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
SMILESO=C(NCCNc1ncccn1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C17H21N5O/c23-16(21-12-11-20-15-18-9-4-10-19-15)22-13-17(7-8-17)14-5-2-1-3-6-14/h1-6,9-10H,7-8,11-13H2,(H,18,19,20)(H2,21,22,23)
InChIKeyOHXYHNYOQXYIMG-UHFFFAOYSA-N
XLogP1.92
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-(pyrimidin-2-ylamino)propanamide
CID 51103580
(Z)-N-[(1-phenylcyclopropyl)methyl]-3-pyridin-2-ylprop-2-enamide
CID 98448468
1-methoxy-3-[(1-phenylcyclopropyl)methyl]urea
CID 47159768
N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 31658784
1-[(1-phenylcyclopropyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 36964043
N-[3-[(1-phenylcyclopropyl)methylcarbamoylamino]propyl]cyclobutanecarboxamide
CID 71863002
N-[(1-phenylcyclopropyl)methyl]-1,3-thiazole-2-carboxamide
CID 110467968
2-amino-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 110459326
3-oxo-N-[(1-phenylcyclopropyl)methyl]butanamide
CID 110470652
2,2,2-trifluoro-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 110443182
3-amino-N-[(1-phenylcyclopropyl)methyl]propanamide
CID 110460210
N-[(1-phenylcyclopropyl)methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 113213858

Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The IUPAC name of 1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea (CID 56814220) is 1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea.
What is the SMILES notation for 1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The canonical SMILES for 1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea is O=C(NCCNc1ncccn1)NCC1(c2ccccc2)CC1.
What is the InChIKey of 1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The InChIKey is OHXYHNYOQXYIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c23-16(21-12-11-20-15-18-9-4-10-19-15)22-13-17(7-8-17)14-5-2-1-3-6-14/h1-6,9-10H,7-8,11-13H2,(H,18,19,20)(H2,21,22,23).
What are the key properties of 1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea has a molecular weight of 311.39 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea is sourced from PubChem (CID 56814220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).