1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea

C20H21FN6O — CID 11610606

IUPAC1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea
SMILESCC(C)Nc1nccc(N(C(=O)NCc2ccccn2)c2ccc(F)cc2)n1
InChIInChI=1S/C20H21FN6O/c1-14(2)25-19-23-12-10-18(26-19)27(17-8-6-15(21)7-9-17)20(28)24-13-16-5-3-4-11-22-16/h3-12,14H,13H2,1-2H3,(H,24,28)(H,23,25,26)
InChIKeyRPOUNKVBTKDMCM-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.88
Rot. Bonds6

About 1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea

1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea (PubChem CID 11610606) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea
PubChem CID11610606
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea
SMILESCC(C)Nc1nccc(N(C(=O)NCc2ccccn2)c2ccc(F)cc2)n1
InChIInChI=1S/C20H21FN6O/c1-14(2)25-19-23-12-10-18(26-19)27(17-8-6-15(21)7-9-17)20(28)24-13-16-5-3-4-11-22-16/h3-12,14H,13H2,1-2H3,(H,24,28)(H,23,25,26)
InChIKeyRPOUNKVBTKDMCM-UHFFFAOYSA-N
XLogP3.88
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea (CID 11610606) is 1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea is CC(C)Nc1nccc(N(C(=O)NCc2ccccn2)c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea?
The InChIKey is RPOUNKVBTKDMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-14(2)25-19-23-12-10-18(26-19)27(17-8-6-15(21)7-9-17)20(28)24-13-16-5-3-4-11-22-16/h3-12,14H,13H2,1-2H3,(H,24,28)(H,23,25,26).
What are the key properties of 1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea?
1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea has a molecular weight of 380.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 11610606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).