(5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone

C14H18ClN3O2 — CID 164630373

IUPAC(5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone
SMILESCc1ncc(Cl)c(C(=O)N2C[C@H](C)[C@@](O)(C3CC3)C2)n1
InChIInChI=1S/C14H18ClN3O2/c1-8-6-18(7-14(8,20)10-3-4-10)13(19)12-11(15)5-16-9(2)17-12/h5,8,10,20H,3-4,6-7H2,1-2H3/t8-,14+/m0/s1
InChIKeyLKHVSLGBJNEEEL-RMLUDKJBSA-N
MW295.77 g/mol
LogP1.67
Rot. Bonds2

About (5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone

(5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone (PubChem CID 164630373) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is (5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone
PubChem CID164630373
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name(5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone
SMILESCc1ncc(Cl)c(C(=O)N2C[C@H](C)[C@@](O)(C3CC3)C2)n1
InChIInChI=1S/C14H18ClN3O2/c1-8-6-18(7-14(8,20)10-3-4-10)13(19)12-11(15)5-16-9(2)17-12/h5,8,10,20H,3-4,6-7H2,1-2H3/t8-,14+/m0/s1
InChIKeyLKHVSLGBJNEEEL-RMLUDKJBSA-N
XLogP1.67
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone (CID 164630373) is (5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone is Cc1ncc(Cl)c(C(=O)N2C[C@H](C)[C@@](O)(C3CC3)C2)n1.
What is the InChIKey of (5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone?
The InChIKey is LKHVSLGBJNEEEL-RMLUDKJBSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-8-6-18(7-14(8,20)10-3-4-10)13(19)12-11(15)5-16-9(2)17-12/h5,8,10,20H,3-4,6-7H2,1-2H3/t8-,14+/m0/s1.
What are the key properties of (5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone?
(5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone has a molecular weight of 295.77 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylpyrimidin-4-yl)-[(3S,4S)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 164630373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).