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

C17H20N6O2 — CID 11546978

IUPAC1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NN(CC(C)C)c2ccnc(C#N)n2)c1
InChIInChI=1S/C17H20N6O2/c1-12(2)11-23(16-7-8-19-15(10-18)21-16)22-17(24)20-13-5-4-6-14(9-13)25-3/h4-9,12H,11H2,1-3H3,(H2,20,22,24)
InChIKeySOUCEYIQTJBQHR-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.56
Rot. Bonds6

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

1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea (PubChem CID 11546978) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea
PubChem CID11546978
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NN(CC(C)C)c2ccnc(C#N)n2)c1
InChIInChI=1S/C17H20N6O2/c1-12(2)11-23(16-7-8-19-15(10-18)21-16)22-17(24)20-13-5-4-6-14(9-13)25-3/h4-9,12H,11H2,1-3H3,(H2,20,22,24)
InChIKeySOUCEYIQTJBQHR-UHFFFAOYSA-N
XLogP2.56
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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;2,2,2-trifluoroacetic acid
CID 11546977
1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea
CID 11539492
1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane
CID 143197055
1-cyano-3-(3-methoxyphenyl)urea
CID 22351200
1-(3-methoxyphenyl)-3-pyrimidin-2-ylurea
CID 108869136
1-(2-chloro-4-pyridinyl)-3-(3-methoxyphenyl)urea
CID 86001834
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
(2S)-N-hydroxy-2-[(3-methoxyphenyl)carbamoylamino]-4-methylpentanamide
CID 71584556
1-(5-cyano-1,3-thiazol-2-yl)-3-(3-methoxyphenyl)urea
CID 90603698
1-(5-cyano-2-pyridinyl)-3-(3-methoxyphenyl)urea
CID 62353543
(2R)-2-(3-cyanophenoxy)-N-(3-methoxyphenyl)propanamide
CID 7964267
1-(3-methoxyphenyl)-3-(4-methyl-2-pyridinyl)urea
CID 6464398

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea (CID 11546978) is 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NN(CC(C)C)c2ccnc(C#N)n2)c1.
What is the InChIKey of 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea?
The InChIKey is SOUCEYIQTJBQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-12(2)11-23(16-7-8-19-15(10-18)21-16)22-17(24)20-13-5-4-6-14(9-13)25-3/h4-9,12H,11H2,1-3H3,(H2,20,22,24).
What are the key properties of 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea?
1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea has a molecular weight of 340.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 11546978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).