ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C24H30Cl2N4O4 — CID 129423132

About ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 129423132) has the molecular formula C24H30Cl2N4O4 and a molecular weight of 509.43 g/mol. Its IUPAC name is ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 129423132
• Molecular Formula: C24H30Cl2N4O4
• Molecular Weight: 509.43 g/mol
• Exact Mass: 508.16
• IUPAC Name: ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)C3CC3)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C24H30Cl2N4O4/c1-4-34-23(32)19-18(13-29-10-11-30(14(2)12-29)22(31)15-8-9-15)28(3)24(33)27-21(19)16-6-5-7-17(25)20(16)26/h5-7,14-15,21H,4,8-13H2,1-3H3,(H,27,33)/t14-,21-/m0/s1
• InChIKey: QHMOVIVQRZAFOC-QKKBWIMNSA-N
• XLogP: 3.45
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 129423132) is ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)C3CC3)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1cccc(Cl)c1Cl.

What is the InChIKey of ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is QHMOVIVQRZAFOC-QKKBWIMNSA-N. The full InChI is InChI=1S/C24H30Cl2N4O4/c1-4-34-23(32)19-18(13-29-10-11-30(14(2)12-29)22(31)15-8-9-15)28(3)24(33)27-21(19)16-6-5-7-17(25)20(16)26/h5-7,14-15,21H,4,8-13H2,1-3H3,(H,27,33)/t14-,21-/m0/s1.

What are the key properties of ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 509.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 129423132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).