methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C28H28ClF2N5O4S — CID 159093575

About methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 159093575) has the molecular formula C28H28ClF2N5O4S and a molecular weight of 604.08 g/mol. Its IUPAC name is methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 159093575
• Molecular Formula: C28H28ClF2N5O4S
• Molecular Weight: 604.08 g/mol
• Exact Mass: 603.15
• IUPAC Name: methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: C.COC(=O)CCc1ncc2c(n1)CCC(C1=C(C(=O)OC)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N1)C2
• InChI: InChI=1S/C27H24ClF2N5O4S.CH4/c1-38-19(36)8-7-18-32-12-14-11-13(3-6-17(14)33-18)23-20(27(37)39-2)24(15-4-5-16(29)22(30)21(15)28)35-25(34-23)26-31-9-10-40-26;/h4-5,9-10,12-13,24H,3,6-8,11H2,1-2H3,(H,34,35);1H4
• InChIKey: KCJJGEUFKJYOQT-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 115.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.08
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 159093575) is methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is C.COC(=O)CCc1ncc2c(n1)CCC(C1=C(C(=O)OC)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N1)C2.

What is the InChIKey of methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is KCJJGEUFKJYOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N5O4S.CH4/c1-38-19(36)8-7-18-32-12-14-11-13(3-6-17(14)33-18)23-20(27(37)39-2)24(15-4-5-16(29)22(30)21(15)28)35-25(34-23)26-31-9-10-40-26;/h4-5,9-10,12-13,24H,3,6-8,11H2,1-2H3,(H,34,35);1H4.

What are the key properties of methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 604.08 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 159093575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).