1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea

C14H21N7O — CID 87007937

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea
SMILESCc1cc(C)n(CC(C)CNC(=O)NNc2ncccn2)n1
InChIInChI=1S/C14H21N7O/c1-10(9-21-12(3)7-11(2)20-21)8-17-14(22)19-18-13-15-5-4-6-16-13/h4-7,10H,8-9H2,1-3H3,(H,15,16,18)(H2,17,19,22)
InChIKeyYBBKQOJUWNPSEO-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.25
Rot. Bonds6

About 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea (PubChem CID 87007937) has the molecular formula C14H21N7O and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea
PubChem CID87007937
Molecular FormulaC14H21N7O
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea
SMILESCc1cc(C)n(CC(C)CNC(=O)NNc2ncccn2)n1
InChIInChI=1S/C14H21N7O/c1-10(9-21-12(3)7-11(2)20-21)8-17-14(22)19-18-13-15-5-4-6-16-13/h4-7,10H,8-9H2,1-3H3,(H,15,16,18)(H2,17,19,22)
InChIKeyYBBKQOJUWNPSEO-UHFFFAOYSA-N
XLogP1.25
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylbutanamide
CID 94185912
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936610
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111119580
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111504956
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]quinoline-8-carboxamide
CID 94028950
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554801
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618588
1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 19590515
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(1-hydroxypentan-3-yl)urea
CID 111454622
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide
CID 94028953
(2R)-N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide
CID 94028952
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-(2-methylphenyl)acetamide
CID 94181374

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea (CID 87007937) is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea is Cc1cc(C)n(CC(C)CNC(=O)NNc2ncccn2)n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea?
The InChIKey is YBBKQOJUWNPSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O/c1-10(9-21-12(3)7-11(2)20-21)8-17-14(22)19-18-13-15-5-4-6-16-13/h4-7,10H,8-9H2,1-3H3,(H,15,16,18)(H2,17,19,22).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea?
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea has a molecular weight of 303.37 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea is sourced from PubChem (CID 87007937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).