2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile

C18H18N4O2 — CID 166299923

IUPAC2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(C2CC2)nc1N1C[C@@H](O)[C@H](Oc2ccccc2)C1
InChIInChI=1S/C18H18N4O2/c19-8-13-9-20-17(12-6-7-12)21-18(13)22-10-15(23)16(11-22)24-14-4-2-1-3-5-14/h1-5,9,12,15-16,23H,6-7,10-11H2/t15-,16-/m1/s1
InChIKeyJWDGHEGPQCPNIR-HZPDHXFCSA-N
MW322.37 g/mol
LogP1.85
Rot. Bonds4

About 2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile

2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 166299923) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID166299923
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(C2CC2)nc1N1C[C@@H](O)[C@H](Oc2ccccc2)C1
InChIInChI=1S/C18H18N4O2/c19-8-13-9-20-17(12-6-7-12)21-18(13)22-10-15(23)16(11-22)24-14-4-2-1-3-5-14/h1-5,9,12,15-16,23H,6-7,10-11H2/t15-,16-/m1/s1
InChIKeyJWDGHEGPQCPNIR-HZPDHXFCSA-N
XLogP1.85
TPSA82.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S)-1-(2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]oxypyridine-4-carbonitrile
CID 167763875
2-cyclopropyl-4-[[(3S)-1-[4-(1,3-oxazol-2-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile
CID 169180419
[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 110145191
tert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate
CID 167933320
2-cyclopropyl-N-(4-phenoxycyclohexyl)pyrimidine-5-carboxamide
CID 167770691
1-methoxy-3-phenoxyazetidin-2-ol
CID 154015554
2-cyclopropylquinazoline-6-carbonitrile
CID 23082042
2-(3-hydroxy-4-methylpiperidin-1-yl)quinoline-3-carbonitrile
CID 103896118
2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 112755977
3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile
CID 129278033
2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile
CID 169180400
2-cyclopropyl-4-pyrrolidin-1-ylpyrimidin-5-ol
CID 91812214

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 166299923) is 2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(C2CC2)nc1N1C[C@@H](O)[C@H](Oc2ccccc2)C1.
What is the InChIKey of 2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is JWDGHEGPQCPNIR-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H18N4O2/c19-8-13-9-20-17(12-6-7-12)21-18(13)22-10-15(23)16(11-22)24-14-4-2-1-3-5-14/h1-5,9,12,15-16,23H,6-7,10-11H2/t15-,16-/m1/s1.
What are the key properties of 2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile?
2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 322.37 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 166299923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).