1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid

C19H21F3N6O4 — CID 11546977

IUPAC1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(NC(=O)NN(CC(C)C)c2ccnc(C#N)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O2.C2HF3O2/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;3-2(4,5)1(6)7/h4-9,12H,11H2,1-3H3,(H2,20,22,24);(H,6,7)
InChIKeyAPQCHWRYWBQQRG-UHFFFAOYSA-N
MW454.41 g/mol
LogP3.19
Rot. Bonds6

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

1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 11546977) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 g/mol. Its IUPAC name is 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID11546977
Molecular FormulaC19H21F3N6O4
Molecular Weight454.41 g/mol
Exact Mass454.16
IUPAC Name1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(NC(=O)NN(CC(C)C)c2ccnc(C#N)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O2.C2HF3O2/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;3-2(4,5)1(6)7/h4-9,12H,11H2,1-3H3,(H2,20,22,24);(H,6,7)
InChIKeyAPQCHWRYWBQQRG-UHFFFAOYSA-N
XLogP3.19
TPSA140.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (CID 11546977) is 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is COc1cccc(NC(=O)NN(CC(C)C)c2ccnc(C#N)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is APQCHWRYWBQQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2.C2HF3O2/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;3-2(4,5)1(6)7/h4-9,12H,11H2,1-3H3,(H2,20,22,24);(H,6,7).
What are the key properties of 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11546977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).