6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile

C15H16N6OS — CID 136582784

IUPAC6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCN(C(=O)c3cscn3)[C@@H](C)C2)n1
InChIInChI=1S/C15H16N6OS/c1-10-5-12(6-16)19-15(18-10)20-3-4-21(11(2)7-20)14(22)13-8-23-9-17-13/h5,8-9,11H,3-4,7H2,1-2H3/t11-/m0/s1
InChIKeyCZCAQJCFYZZEEC-NSHDSACASA-N
MW328.40 g/mol
LogP1.46
Rot. Bonds2

About 6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile

6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 136582784) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile
PubChem CID136582784
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCN(C(=O)c3cscn3)[C@@H](C)C2)n1
InChIInChI=1S/C15H16N6OS/c1-10-5-12(6-16)19-15(18-10)20-3-4-21(11(2)7-20)14(22)13-8-23-9-17-13/h5,8-9,11H,3-4,7H2,1-2H3/t11-/m0/s1
InChIKeyCZCAQJCFYZZEEC-NSHDSACASA-N
XLogP1.46
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile (CID 136582784) is 6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N2CCN(C(=O)c3cscn3)[C@@H](C)C2)n1.
What is the InChIKey of 6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is CZCAQJCFYZZEEC-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N6OS/c1-10-5-12(6-16)19-15(18-10)20-3-4-21(11(2)7-20)14(22)13-8-23-9-17-13/h5,8-9,11H,3-4,7H2,1-2H3/t11-/m0/s1.
What are the key properties of 6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile?
6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 328.40 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(3S)-3-methyl-4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 136582784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).