cis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

C20H16F3N3O2 — CID 95781227

IUPACcis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESNc1nc(COC(=O)[C@@H]2C[C@@H]2c2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C20H16F3N3O2/c21-20(22,23)15-7-3-1-5-11(15)13-9-14(13)19(27)28-10-17-25-16-8-4-2-6-12(16)18(24)26-17/h1-8,13-14H,9-10H2,(H2,24,25,26)/t13-,14-/m1/s1
InChIKeySNNPMQBOSHUKEZ-ZIAGYGMSSA-N
MW387.36 g/mol
LogP4.08
Rot. Bonds4

About cis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

cis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 95781227) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is cis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID95781227
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Namecis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESNc1nc(COC(=O)[C@@H]2C[C@@H]2c2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C20H16F3N3O2/c21-20(22,23)15-7-3-1-5-11(15)13-9-14(13)19(27)28-10-17-25-16-8-4-2-6-12(16)18(24)26-17/h1-8,13-14H,9-10H2,(H2,24,25,26)/t13-,14-/m1/s1
InChIKeySNNPMQBOSHUKEZ-ZIAGYGMSSA-N
XLogP4.08
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (CID 95781227) is cis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is Nc1nc(COC(=O)[C@@H]2C[C@@H]2c2ccccc2C(F)(F)F)nc2ccccc12.
What is the InChIKey of cis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is SNNPMQBOSHUKEZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c21-20(22,23)15-7-3-1-5-11(15)13-9-14(13)19(27)28-10-17-25-16-8-4-2-6-12(16)18(24)26-17/h1-8,13-14H,9-10H2,(H2,24,25,26)/t13-,14-/m1/s1.
What are the key properties of cis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
cis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 387.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 95781227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).