(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone

C16H21N5OS — CID 56819271

IUPAC(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone
SMILESCC(C)c1ncncc1C(=O)N1CCN(Cc2cscn2)CC1
InChIInChI=1S/C16H21N5OS/c1-12(2)15-14(7-17-10-18-15)16(22)21-5-3-20(4-6-21)8-13-9-23-11-19-13/h7,9-12H,3-6,8H2,1-2H3
InChIKeyOXXPWOGYSMDBPP-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.01
Rot. Bonds4

About (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone

(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 56819271) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID56819271
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone
SMILESCC(C)c1ncncc1C(=O)N1CCN(Cc2cscn2)CC1
InChIInChI=1S/C16H21N5OS/c1-12(2)15-14(7-17-10-18-15)16(22)21-5-3-20(4-6-21)8-13-9-23-11-19-13/h7,9-12H,3-6,8H2,1-2H3
InChIKeyOXXPWOGYSMDBPP-UHFFFAOYSA-N
XLogP2.01
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone (CID 56819271) is (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone is CC(C)c1ncncc1C(=O)N1CCN(Cc2cscn2)CC1.
What is the InChIKey of (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is OXXPWOGYSMDBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-12(2)15-14(7-17-10-18-15)16(22)21-5-3-20(4-6-21)8-13-9-23-11-19-13/h7,9-12H,3-6,8H2,1-2H3.
What are the key properties of (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone?
(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 331.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56819271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).