7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline

C17H13BrClN3 — CID 165134528

IUPAC7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline
SMILESCc1ccnc([C@H]2C[C@@H]2c2cc(Cl)c3ccc(Br)cc3n2)n1
InChIInChI=1S/C17H13BrClN3/c1-9-4-5-20-17(21-9)13-7-12(13)16-8-14(19)11-3-2-10(18)6-15(11)22-16/h2-6,8,12-13H,7H2,1H3/t12-,13-/m0/s1
InChIKeyMKCCTMPPFNFGDI-STQMWFEESA-N
MW374.67 g/mol
LogP5.02
Rot. Bonds2

About 7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline

7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline (PubChem CID 165134528) has the molecular formula C17H13BrClN3 and a molecular weight of 374.67 g/mol. Its IUPAC name is 7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline.

Molecular Properties

Compound Name7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline
PubChem CID165134528
Molecular FormulaC17H13BrClN3
Molecular Weight374.67 g/mol
Exact Mass373.00
IUPAC Name7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline
SMILESCc1ccnc([C@H]2C[C@@H]2c2cc(Cl)c3ccc(Br)cc3n2)n1
InChIInChI=1S/C17H13BrClN3/c1-9-4-5-20-17(21-9)13-7-12(13)16-8-14(19)11-3-2-10(18)6-15(11)22-16/h2-6,8,12-13H,7H2,1H3/t12-,13-/m0/s1
InChIKeyMKCCTMPPFNFGDI-STQMWFEESA-N
XLogP5.02
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.67
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline?
The IUPAC name of 7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline (CID 165134528) is 7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline.
What is the SMILES notation for 7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline?
The canonical SMILES for 7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline is Cc1ccnc([C@H]2C[C@@H]2c2cc(Cl)c3ccc(Br)cc3n2)n1.
What is the InChIKey of 7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline?
The InChIKey is MKCCTMPPFNFGDI-STQMWFEESA-N. The full InChI is InChI=1S/C17H13BrClN3/c1-9-4-5-20-17(21-9)13-7-12(13)16-8-14(19)11-3-2-10(18)6-15(11)22-16/h2-6,8,12-13H,7H2,1H3/t12-,13-/m0/s1.
What are the key properties of 7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline?
7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline has a molecular weight of 374.67 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-chloro-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoline is sourced from PubChem (CID 165134528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).