[3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid

C18H16N4O2 — CID 174172696

IUPAC[3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid
SMILESCc1ccnc([C@H]2C[C@@H]2c2cnc3ccc(NC(=O)O)cc3c2)n1
InChIInChI=1S/C18H16N4O2/c1-10-4-5-19-17(21-10)15-8-14(15)12-6-11-7-13(22-18(23)24)2-3-16(11)20-9-12/h2-7,9,14-15,22H,8H2,1H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyGGPHXIYVGAAVKY-CABCVRRESA-N
MW320.35 g/mol
LogP3.69
Rot. Bonds3

About [3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid

[3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid (PubChem CID 174172696) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is [3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid.

Molecular Properties

Compound Name[3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid
PubChem CID174172696
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name[3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid
SMILESCc1ccnc([C@H]2C[C@@H]2c2cnc3ccc(NC(=O)O)cc3c2)n1
InChIInChI=1S/C18H16N4O2/c1-10-4-5-19-17(21-10)15-8-14(15)12-6-11-7-13(22-18(23)24)2-3-16(11)20-9-12/h2-7,9,14-15,22H,8H2,1H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyGGPHXIYVGAAVKY-CABCVRRESA-N
XLogP3.69
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid?
The IUPAC name of [3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid (CID 174172696) is [3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid.
What is the SMILES notation for [3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid?
The canonical SMILES for [3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid is Cc1ccnc([C@H]2C[C@@H]2c2cnc3ccc(NC(=O)O)cc3c2)n1.
What is the InChIKey of [3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid?
The InChIKey is GGPHXIYVGAAVKY-CABCVRRESA-N. The full InChI is InChI=1S/C18H16N4O2/c1-10-4-5-19-17(21-10)15-8-14(15)12-6-11-7-13(22-18(23)24)2-3-16(11)20-9-12/h2-7,9,14-15,22H,8H2,1H3,(H,23,24)/t14-,15+/m1/s1.
What are the key properties of [3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid?
[3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid has a molecular weight of 320.35 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid is sourced from PubChem (CID 174172696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).