(2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile

C17H20N4O2 — CID 95996757

IUPAC(2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile
SMILESCc1cc([C@H](C#N)C(=O)[C@H]2CC(=O)N(CC3CC3)C2)nc(C)n1
InChIInChI=1S/C17H20N4O2/c1-10-5-15(20-11(2)19-10)14(7-18)17(23)13-6-16(22)21(9-13)8-12-3-4-12/h5,12-14H,3-4,6,8-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyRVONWSXESRNAAY-KBPBESRZSA-N
MW312.37 g/mol
LogP1.53
Rot. Bonds5

About (2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile

(2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile (PubChem CID 95996757) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile
PubChem CID95996757
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile
SMILESCc1cc([C@H](C#N)C(=O)[C@H]2CC(=O)N(CC3CC3)C2)nc(C)n1
InChIInChI=1S/C17H20N4O2/c1-10-5-15(20-11(2)19-10)14(7-18)17(23)13-6-16(22)21(9-13)8-12-3-4-12/h5,12-14H,3-4,6,8-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyRVONWSXESRNAAY-KBPBESRZSA-N
XLogP1.53
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile (CID 95996757) is (2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile is Cc1cc([C@H](C#N)C(=O)[C@H]2CC(=O)N(CC3CC3)C2)nc(C)n1.
What is the InChIKey of (2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile?
The InChIKey is RVONWSXESRNAAY-KBPBESRZSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-10-5-15(20-11(2)19-10)14(7-18)17(23)13-6-16(22)21(9-13)8-12-3-4-12/h5,12-14H,3-4,6,8-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile?
(2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile has a molecular weight of 312.37 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 95996757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).