2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide

C16H14F2N6O4 — CID 154963216

IUPAC2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCOc1c(O)ccc2c(=O)n(C(C)(F)F)c(NC(=O)c3cnc(N)nc3)nc12
InChIInChI=1S/C16H14F2N6O4/c1-16(17,18)24-13(27)8-3-4-9(25)11(28-2)10(8)22-15(24)23-12(26)7-5-20-14(19)21-6-7/h3-6,25H,1-2H3,(H2,19,20,21)(H,22,23,26)
InChIKeyPCAAKTZQSIMVTK-UHFFFAOYSA-N
MW392.32 g/mol
LogP1.30
Rot. Bonds4

About 2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide

2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide (PubChem CID 154963216) has the molecular formula C16H14F2N6O4 and a molecular weight of 392.32 g/mol. Its IUPAC name is 2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
PubChem CID154963216
Molecular FormulaC16H14F2N6O4
Molecular Weight392.32 g/mol
Exact Mass392.10
IUPAC Name2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCOc1c(O)ccc2c(=O)n(C(C)(F)F)c(NC(=O)c3cnc(N)nc3)nc12
InChIInChI=1S/C16H14F2N6O4/c1-16(17,18)24-13(27)8-3-4-9(25)11(28-2)10(8)22-15(24)23-12(26)7-5-20-14(19)21-6-7/h3-6,25H,1-2H3,(H2,19,20,21)(H,22,23,26)
InChIKeyPCAAKTZQSIMVTK-UHFFFAOYSA-N
XLogP1.30
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide (CID 154963216) is 2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide is COc1c(O)ccc2c(=O)n(C(C)(F)F)c(NC(=O)c3cnc(N)nc3)nc12.
What is the InChIKey of 2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
The InChIKey is PCAAKTZQSIMVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N6O4/c1-16(17,18)24-13(27)8-3-4-9(25)11(28-2)10(8)22-15(24)23-12(26)7-5-20-14(19)21-6-7/h3-6,25H,1-2H3,(H2,19,20,21)(H,22,23,26).
What are the key properties of 2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 392.32 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 154963216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).