methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate

C31H39F2N5O3 — CID 10816832

About methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate

methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate (PubChem CID 10816832) has the molecular formula C31H39F2N5O3 and a molecular weight of 567.68 g/mol. Its IUPAC name is methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• PubChem CID: 10816832
• Molecular Formula: C31H39F2N5O3
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.30
• IUPAC Name: methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C31H39F2N5O3/c1-20(19-36-14-16-37(17-15-36)27-10-6-5-9-24(27)30(34)39)8-7-13-38-22(3)35-21(2)28(31(40)41-4)29(38)23-11-12-25(32)26(33)18-23/h5-6,9-12,18,20,29H,7-8,13-17,19H2,1-4H3,(H2,34,39)/t20-,29?/m0/s1
• InChIKey: BLFCXMMGSUUVCS-OORIHMLWSA-N
• XLogP: 4.52
• TPSA: 91.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate (CID 10816832) is methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1.

What is the InChIKey of methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The InChIKey is BLFCXMMGSUUVCS-OORIHMLWSA-N. The full InChI is InChI=1S/C31H39F2N5O3/c1-20(19-36-14-16-37(17-15-36)27-10-6-5-9-24(27)30(34)39)8-7-13-38-22(3)35-21(2)28(31(40)41-4)29(38)23-11-12-25(32)26(33)18-23/h5-6,9-12,18,20,29H,7-8,13-17,19H2,1-4H3,(H2,34,39)/t20-,29?/m0/s1.

What are the key properties of methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate has a molecular weight of 567.68 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10816832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).