4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid

C18H16ClN3O2 — CID 135336796

IUPAC4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid
SMILESCc1nc(N[C@H](C)c2cccc(Cl)c2)c2cc(C(=O)O)ccc2n1
InChIInChI=1S/C18H16ClN3O2/c1-10(12-4-3-5-14(19)8-12)20-17-15-9-13(18(23)24)6-7-16(15)21-11(2)22-17/h3-10H,1-2H3,(H,23,24)(H,20,21,22)/t10-/m1/s1
InChIKeyKGBPYLAJWPOBTP-SNVBAGLBSA-N
MW341.80 g/mol
LogP4.46
Rot. Bonds4

About 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid

4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid (PubChem CID 135336796) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid
PubChem CID135336796
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid
SMILESCc1nc(N[C@H](C)c2cccc(Cl)c2)c2cc(C(=O)O)ccc2n1
InChIInChI=1S/C18H16ClN3O2/c1-10(12-4-3-5-14(19)8-12)20-17-15-9-13(18(23)24)6-7-16(15)21-11(2)22-17/h3-10H,1-2H3,(H,23,24)(H,20,21,22)/t10-/m1/s1
InChIKeyKGBPYLAJWPOBTP-SNVBAGLBSA-N
XLogP4.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid (CID 135336796) is 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid is Cc1nc(N[C@H](C)c2cccc(Cl)c2)c2cc(C(=O)O)ccc2n1.
What is the InChIKey of 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid?
The InChIKey is KGBPYLAJWPOBTP-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-10(12-4-3-5-14(19)8-12)20-17-15-9-13(18(23)24)6-7-16(15)21-11(2)22-17/h3-10H,1-2H3,(H,23,24)(H,20,21,22)/t10-/m1/s1.
What are the key properties of 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid?
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid has a molecular weight of 341.80 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazoline-6-carboxylic acid is sourced from PubChem (CID 135336796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).