6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one

C14H16ClN3OS — CID 114584715

IUPAC6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
SMILESCCCc1nc(Cn2c(C3CC3)nc(Cl)cc2=O)cs1
InChIInChI=1S/C14H16ClN3OS/c1-2-3-12-16-10(8-20-12)7-18-13(19)6-11(15)17-14(18)9-4-5-9/h6,8-9H,2-5,7H2,1H3
InChIKeyBOXDWWGXIRMACP-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.23
Rot. Bonds5

About 6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one

6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one (PubChem CID 114584715) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
PubChem CID114584715
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
SMILESCCCc1nc(Cn2c(C3CC3)nc(Cl)cc2=O)cs1
InChIInChI=1S/C14H16ClN3OS/c1-2-3-12-16-10(8-20-12)7-18-13(19)6-11(15)17-14(18)9-4-5-9/h6,8-9H,2-5,7H2,1H3
InChIKeyBOXDWWGXIRMACP-UHFFFAOYSA-N
XLogP3.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one (CID 114584715) is 6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one is CCCc1nc(Cn2c(C3CC3)nc(Cl)cc2=O)cs1.
What is the InChIKey of 6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The InChIKey is BOXDWWGXIRMACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-2-3-12-16-10(8-20-12)7-18-13(19)6-11(15)17-14(18)9-4-5-9/h6,8-9H,2-5,7H2,1H3.
What are the key properties of 6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one has a molecular weight of 309.82 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114584715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).