2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide

C16H14F2N6O4 — CID 162701372

IUPAC2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCCn1c(NC(=O)c2cnc(N)nc2)nc2c(OC(F)F)c(O)ccc2c1=O
InChIInChI=1S/C16H14F2N6O4/c1-2-24-13(27)8-3-4-9(25)11(28-14(17)18)10(8)22-16(24)23-12(26)7-5-20-15(19)21-6-7/h3-6,14,25H,2H2,1H3,(H2,19,20,21)(H,22,23,26)
InChIKeyZQXWTNKXQFVZNQ-UHFFFAOYSA-N
MW392.32 g/mol
LogP1.35
Rot. Bonds5

About 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide

2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide (PubChem CID 162701372) has the molecular formula C16H14F2N6O4 and a molecular weight of 392.32 g/mol. Its IUPAC name is 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
PubChem CID162701372
Molecular FormulaC16H14F2N6O4
Molecular Weight392.32 g/mol
Exact Mass392.10
IUPAC Name2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCCn1c(NC(=O)c2cnc(N)nc2)nc2c(OC(F)F)c(O)ccc2c1=O
InChIInChI=1S/C16H14F2N6O4/c1-2-24-13(27)8-3-4-9(25)11(28-14(17)18)10(8)22-16(24)23-12(26)7-5-20-15(19)21-6-7/h3-6,14,25H,2H2,1H3,(H2,19,20,21)(H,22,23,26)
InChIKeyZQXWTNKXQFVZNQ-UHFFFAOYSA-N
XLogP1.35
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide (CID 162701372) is 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide is CCn1c(NC(=O)c2cnc(N)nc2)nc2c(OC(F)F)c(O)ccc2c1=O.
What is the InChIKey of 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
The InChIKey is ZQXWTNKXQFVZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N6O4/c1-2-24-13(27)8-3-4-9(25)11(28-14(17)18)10(8)22-16(24)23-12(26)7-5-20-15(19)21-6-7/h3-6,14,25H,2H2,1H3,(H2,19,20,21)(H,22,23,26).
What are the key properties of 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 392.32 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-hydroxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 162701372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).