N-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine

C15H16F3N3O3S — CID 7749314

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine
SMILESCOc1ccc2c(N(C)[C@@H]3CCS(=O)(=O)C3)nc(C(F)(F)F)nc2c1
InChIInChI=1S/C15H16F3N3O3S/c1-21(9-5-6-25(22,23)8-9)13-11-4-3-10(24-2)7-12(11)19-14(20-13)15(16,17)18/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyKGWQWSBELCPCPF-SECBINFHSA-N
MW375.37 g/mol
LogP2.28
Rot. Bonds3

About N-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine

N-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine (PubChem CID 7749314) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine
PubChem CID7749314
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine
SMILESCOc1ccc2c(N(C)[C@@H]3CCS(=O)(=O)C3)nc(C(F)(F)F)nc2c1
InChIInChI=1S/C15H16F3N3O3S/c1-21(9-5-6-25(22,23)8-9)13-11-4-3-10(24-2)7-12(11)19-14(20-13)15(16,17)18/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyKGWQWSBELCPCPF-SECBINFHSA-N
XLogP2.28
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine with MolForge

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Related Compounds

2-chloro-N-(1,1-dioxothiolan-3-yl)-6,7-dimethoxy-N-methylquinazolin-4-amine
CID 22692654
2-[ethyl-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]ethanol
CID 110433325
4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid
CID 7137840
2-N-(1,1-dioxothiolan-3-yl)-6-methoxy-2-N-methylpyridine-2,3-diamine
CID 115320464
N-ethyl-N-[(5-methoxy-2H-indazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 70714676
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112921966
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 112896117
1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol
CID 51322615
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol
CID 82981858
4-N-(1,1-dioxothiolan-3-yl)-2-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564216
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-4-methoxybenzamide
CID 113013683
N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide
CID 18107337

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine (CID 7749314) is N-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine is COc1ccc2c(N(C)[C@@H]3CCS(=O)(=O)C3)nc(C(F)(F)F)nc2c1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is KGWQWSBELCPCPF-SECBINFHSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c1-21(9-5-6-25(22,23)8-9)13-11-4-3-10(24-2)7-12(11)19-14(20-13)15(16,17)18/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine?
N-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 375.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 7749314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).