4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

About 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 146591019) has the molecular formula C25H27ClF2N4O4S and a molecular weight of 553.03 g/mol. Its IUPAC name is 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name	4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID	146591019
Molecular Formula	C25H27ClF2N4O4S
Molecular Weight	553.03 g/mol
Exact Mass	552.14
IUPAC Name	4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILES	CC(C)(C)OC(=O)NC1CCC(C2=C(C(=O)O)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N2)CC1
InChI	InChI=1S/C25H27ClF2N4O4S/c1-25(2,3)36-24(35)30-13-6-4-12(5-7-13)19-16(23(33)34)20(14-8-9-15(27)18(28)17(14)26)32-21(31-19)22-29-10-11-37-22/h8-13,20H,4-7H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)
InChIKey	SPLOLXSSZSCBCL-UHFFFAOYSA-N
XLogP	5.59
TPSA	112.91 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.03
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 146591019) is 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)NC1CCC(C2=C(C(=O)O)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N2)CC1.

What is the InChIKey of 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The InChIKey is SPLOLXSSZSCBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N4O4S/c1-25(2,3)36-24(35)30-13-6-4-12(5-7-13)19-16(23(33)34)20(14-8-9-15(27)18(28)17(14)26)32-21(31-19)22-29-10-11-37-22/h8-13,20H,4-7H2,1-3H3,(H,30,35)(H,31,32)(H,33,34).

What are the key properties of 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 553.03 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 146591019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).