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

C31H39F2N5O3 — CID 10578926

IUPACmethyl 3-[(4R)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)N(CCC[C@@H](C)CN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIInChI=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?/m1/s1
InChIKeyBLFCXMMGSUUVCS-CUXXENAFSA-N
MW567.68 g/mol
LogP4.52
Rot. Bonds10

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

methyl 3-[(4R)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate (PubChem CID 10578926) has the molecular formula C31H39F2N5O3 and a molecular weight of 567.68 g/mol. Its IUPAC name is methyl 3-[(4R)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4R)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate
PubChem CID10578926
Molecular FormulaC31H39F2N5O3
Molecular Weight567.68 g/mol
Exact Mass567.30
IUPAC Namemethyl 3-[(4R)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)N(CCC[C@@H](C)CN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIInChI=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?/m1/s1
InChIKeyBLFCXMMGSUUVCS-CUXXENAFSA-N
XLogP4.52
TPSA91.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.68
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-4-(3,4-difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 9985476
1-{5-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-pentyl}-6-(3,4-difluoro-phenyl)-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10437624
6-(3,4-Difluoro-phenyl)-1-{5-[4-(2-methoxycarbonyl-phenyl)-piperazin-1-yl]-pentyl}-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10626843
3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-4-(3,4-difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10651219
3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-6-methyl-2-oxo-4-(3,4,5-trifluoro-phenyl)-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10722099
3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-6-methoxymethyl-2-oxo-4-(2,4,5-trifluoro-phenyl)-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10747201
3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-4-(2,4-difluoro-phenyl)-6-ethyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 11802456
methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1(4H)-yl)benzoate
CID 914529
Ethyl 1-{[3-(4-fluorophenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]methyl}-4-piperidinecarboxylate
CID 2958292
2-{[4-(1-ethylpropyl)-1-piperazinyl]methyl}-3-(4-fluorophenyl)-4(3H)-quinazolinone
CID 991497
1-{(S)-5-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-4-methyl-pentyl}-6-(3,4-difluoro-phenyl)-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10816832
2-[(1,4-dimethylpiperazin-2-ylidene)amino]-4,5-difluoro-N-phenylbenzamide
CID 71627324

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R)-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-[(4R)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate (CID 10578926) is methyl 3-[(4R)-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-[(4R)-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-[(4R)-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-[(4R)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?
The InChIKey is BLFCXMMGSUUVCS-CUXXENAFSA-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?/m1/s1.
What are the key properties of methyl 3-[(4R)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?
methyl 3-[(4R)-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-[(4R)-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 10578926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).