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

C16H14F2N6O4 — CID 154963218

IUPAC2-amino-N-[3-(2,2-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCOc1c(O)ccc2c(=O)n(CC(F)F)c(NC(=O)c3cnc(N)nc3)nc12
InChIInChI=1S/C16H14F2N6O4/c1-28-12-9(25)3-2-8-11(12)22-16(24(14(8)27)6-10(17)18)23-13(26)7-4-20-15(19)21-5-7/h2-5,10,25H,6H2,1H3,(H2,19,20,21)(H,22,23,26)
InChIKeyMPSSEVJBNKDNSC-UHFFFAOYSA-N
MW392.32 g/mol
LogP1.00
Rot. Bonds5

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

2-amino-N-[3-(2,2-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide (PubChem CID 154963218) has the molecular formula C16H14F2N6O4 and a molecular weight of 392.32 g/mol. Its IUPAC name is 2-amino-N-[3-(2,2-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-(2,2-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
PubChem CID154963218
Molecular FormulaC16H14F2N6O4
Molecular Weight392.32 g/mol
Exact Mass392.10
IUPAC Name2-amino-N-[3-(2,2-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCOc1c(O)ccc2c(=O)n(CC(F)F)c(NC(=O)c3cnc(N)nc3)nc12
InChIInChI=1S/C16H14F2N6O4/c1-28-12-9(25)3-2-8-11(12)22-16(24(14(8)27)6-10(17)18)23-13(26)7-4-20-15(19)21-5-7/h2-5,10,25H,6H2,1H3,(H2,19,20,21)(H,22,23,26)
InChIKeyMPSSEVJBNKDNSC-UHFFFAOYSA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6,7-dimethoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135759173
Methyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate
CID 2809619
4,5-dimethoxy-2-(pyridin-4-ylmethylamino)-N-pyrimidin-2-ylbenzamide
CID 44417029
10-Ethyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid
CID 46904428
2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 139401713
2-amino-N-[3-(1,1-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
CID 154963216
2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide
CID 154973702
2-amino-N-[3-ethyl-8-methoxy-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide
CID 154973773
2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide
CID 154973794
2-amino-N-[7-hydroxy-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide
CID 154973797
2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
CID 154973821
2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide
CID 154973824

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(2,2-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[3-(2,2-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide (CID 154963218) is 2-amino-N-[3-(2,2-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-[3-(2,2-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[3-(2,2-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide is COc1c(O)ccc2c(=O)n(CC(F)F)c(NC(=O)c3cnc(N)nc3)nc12.
What is the InChIKey of 2-amino-N-[3-(2,2-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
The InChIKey is MPSSEVJBNKDNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N6O4/c1-28-12-9(25)3-2-8-11(12)22-16(24(14(8)27)6-10(17)18)23-13(26)7-4-20-15(19)21-5-7/h2-5,10,25H,6H2,1H3,(H2,19,20,21)(H,22,23,26).
What are the key properties of 2-amino-N-[3-(2,2-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
2-amino-N-[3-(2,2-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 392.32 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(2,2-difluoroethyl)-7-hydroxy-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 154963218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).