2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide

C14H20N6O2 — CID 146113441

IUPAC2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide
SMILESCO[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@@H]1NC(=O)CC#N
InChIInChI=1S/C14H20N6O2/c1-19(2)14-16-7-5-12(18-14)20-8-10(11(9-20)22-3)17-13(21)4-6-15/h5,7,10-11H,4,8-9H2,1-3H3,(H,17,21)/t10-,11+/m0/s1
InChIKeySKDANDIFCPNNJR-WDEREUQCSA-N
MW304.35 g/mol
LogP-0.22
Rot. Bonds5

About 2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide

2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide (PubChem CID 146113441) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide
PubChem CID146113441
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Name2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide
SMILESCO[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@@H]1NC(=O)CC#N
InChIInChI=1S/C14H20N6O2/c1-19(2)14-16-7-5-12(18-14)20-8-10(11(9-20)22-3)17-13(21)4-6-15/h5,7,10-11H,4,8-9H2,1-3H3,(H,17,21)/t10-,11+/m0/s1
InChIKeySKDANDIFCPNNJR-WDEREUQCSA-N
XLogP-0.22
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide?
The IUPAC name of 2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide (CID 146113441) is 2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide is CO[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@@H]1NC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide?
The InChIKey is SKDANDIFCPNNJR-WDEREUQCSA-N. The full InChI is InChI=1S/C14H20N6O2/c1-19(2)14-16-7-5-12(18-14)20-8-10(11(9-20)22-3)17-13(21)4-6-15/h5,7,10-11H,4,8-9H2,1-3H3,(H,17,21)/t10-,11+/m0/s1.
What are the key properties of 2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide?
2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide has a molecular weight of 304.35 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide is sourced from PubChem (CID 146113441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).