2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide

C15H21N3OS2 — CID 99703901

IUPAC2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide
SMILESO=C(NC[C@@H]1CSCCS1)c1ccnc(C2CCCC2)n1
InChIInChI=1S/C15H21N3OS2/c19-15(17-9-12-10-20-7-8-21-12)13-5-6-16-14(18-13)11-3-1-2-4-11/h5-6,11-12H,1-4,7-10H2,(H,17,19)/t12-/m1/s1
InChIKeyYAOVEJXLGNLHER-GFCCVEGCSA-N
MW323.49 g/mol
LogP2.71
Rot. Bonds4

About 2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide

2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 99703901) has the molecular formula C15H21N3OS2 and a molecular weight of 323.49 g/mol. Its IUPAC name is 2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide
PubChem CID99703901
Molecular FormulaC15H21N3OS2
Molecular Weight323.49 g/mol
Exact Mass323.11
IUPAC Name2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide
SMILESO=C(NC[C@@H]1CSCCS1)c1ccnc(C2CCCC2)n1
InChIInChI=1S/C15H21N3OS2/c19-15(17-9-12-10-20-7-8-21-12)13-5-6-16-14(18-13)11-3-1-2-4-11/h5-6,11-12H,1-4,7-10H2,(H,17,19)/t12-/m1/s1
InChIKeyYAOVEJXLGNLHER-GFCCVEGCSA-N
XLogP2.71
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide (CID 99703901) is 2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide is O=C(NC[C@@H]1CSCCS1)c1ccnc(C2CCCC2)n1.
What is the InChIKey of 2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is YAOVEJXLGNLHER-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N3OS2/c19-15(17-9-12-10-20-7-8-21-12)13-5-6-16-14(18-13)11-3-1-2-4-11/h5-6,11-12H,1-4,7-10H2,(H,17,19)/t12-/m1/s1.
What are the key properties of 2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide?
2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 323.49 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[[(2R)-1,4-dithian-2-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 99703901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).