4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C16H22N4O2 — CID 94582515

IUPAC4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCC[C@H]2C2CCCC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C16H22N4O2/c1-18-14(12(10-17)15(21)19(2)16(18)22)20-9-5-8-13(20)11-6-3-4-7-11/h11,13H,3-9H2,1-2H3/t13-/m0/s1
InChIKeyDQJDPQWTRNIXDX-ZDUSSCGKSA-N
MW302.38 g/mol
LogP1.11
Rot. Bonds2

About 4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 94582515) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID94582515
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCC[C@H]2C2CCCC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C16H22N4O2/c1-18-14(12(10-17)15(21)19(2)16(18)22)20-9-5-8-13(20)11-6-3-4-7-11/h11,13H,3-9H2,1-2H3/t13-/m0/s1
InChIKeyDQJDPQWTRNIXDX-ZDUSSCGKSA-N
XLogP1.11
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 94582515) is 4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(N2CCC[C@H]2C2CCCC2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is DQJDPQWTRNIXDX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-18-14(12(10-17)15(21)19(2)16(18)22)20-9-5-8-13(20)11-6-3-4-7-11/h11,13H,3-9H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 302.38 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-cyclopentylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 94582515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).