2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C19H11ClF4N4O2 — CID 134291438

IUPAC2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1nc2cc(Cl)c(Nc3nc(=O)c(F)cn3Cc3cc(F)c(F)c(F)c3)cc2o1
InChIInChI=1S/C19H11ClF4N4O2/c1-8-25-15-4-10(20)14(5-16(15)30-8)26-19-27-18(29)13(23)7-28(19)6-9-2-11(21)17(24)12(22)3-9/h2-5,7H,6H2,1H3,(H,26,27,29)
InChIKeyLKHTZHUSAMLDSW-UHFFFAOYSA-N
MW438.77 g/mol
LogP4.69
Rot. Bonds4

About 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291438) has the molecular formula C19H11ClF4N4O2 and a molecular weight of 438.77 g/mol. Its IUPAC name is 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291438
Molecular FormulaC19H11ClF4N4O2
Molecular Weight438.77 g/mol
Exact Mass438.05
IUPAC Name2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1nc2cc(Cl)c(Nc3nc(=O)c(F)cn3Cc3cc(F)c(F)c(F)c3)cc2o1
InChIInChI=1S/C19H11ClF4N4O2/c1-8-25-15-4-10(20)14(5-16(15)30-8)26-19-27-18(29)13(23)7-28(19)6-9-2-11(21)17(24)12(22)3-9/h2-5,7H,6H2,1H3,(H,26,27,29)
InChIKeyLKHTZHUSAMLDSW-UHFFFAOYSA-N
XLogP4.69
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.77
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291438) is 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1nc2cc(Cl)c(Nc3nc(=O)c(F)cn3Cc3cc(F)c(F)c(F)c3)cc2o1.
What is the InChIKey of 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is LKHTZHUSAMLDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF4N4O2/c1-8-25-15-4-10(20)14(5-16(15)30-8)26-19-27-18(29)13(23)7-28(19)6-9-2-11(21)17(24)12(22)3-9/h2-5,7H,6H2,1H3,(H,26,27,29).
What are the key properties of 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 438.77 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).