1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea

C16H17FN6O — CID 11539492

IUPAC1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea
SMILESCC(C)CN(NC(=O)Nc1cccc(F)c1)c1ccnc(C#N)n1
InChIInChI=1S/C16H17FN6O/c1-11(2)10-23(15-6-7-19-14(9-18)21-15)22-16(24)20-13-5-3-4-12(17)8-13/h3-8,11H,10H2,1-2H3,(H2,20,22,24)
InChIKeyLXRUOPAPYVZMNU-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.69
Rot. Bonds5

About 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea

1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea (PubChem CID 11539492) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea
PubChem CID11539492
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea
SMILESCC(C)CN(NC(=O)Nc1cccc(F)c1)c1ccnc(C#N)n1
InChIInChI=1S/C16H17FN6O/c1-11(2)10-23(15-6-7-19-14(9-18)21-15)22-16(24)20-13-5-3-4-12(17)8-13/h3-8,11H,10H2,1-2H3,(H2,20,22,24)
InChIKeyLXRUOPAPYVZMNU-UHFFFAOYSA-N
XLogP2.69
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea
CID 11546978
1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
CID 11546977
1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane
CID 143197055
1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 11598625
3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 11587788
1-(1-cyanopropyl)-3-(3-fluorophenyl)urea
CID 61124603
N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylpropanamide
CID 47192808
3-[bis(2-methylpropyl)amino]-N-(3-fluorophenyl)propanamide
CID 60501159
1-(3-fluorophenyl)-3-(3-propan-2-yloxyphenyl)urea
CID 11716200
N-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-[3-(trifluoromethyl)phenyl]acetohydrazide
CID 87891683
1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-(3-fluorophenyl)urea
CID 87528413
3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
CID 69210046

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea (CID 11539492) is 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea is CC(C)CN(NC(=O)Nc1cccc(F)c1)c1ccnc(C#N)n1.
What is the InChIKey of 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea?
The InChIKey is LXRUOPAPYVZMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c1-11(2)10-23(15-6-7-19-14(9-18)21-15)22-16(24)20-13-5-3-4-12(17)8-13/h3-8,11H,10H2,1-2H3,(H2,20,22,24).
What are the key properties of 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea?
1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea has a molecular weight of 328.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 11539492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).