ethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H37N5O5 — CID 95181448

IUPACethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H37N5O5/c1-3-36-23(32)21-20(28-25(34)29-22(21)18-7-9-19(35-2)10-8-18)17-30-15-11-26(12-16-30,24(27)33)31-13-5-4-6-14-31/h7-10,22H,3-6,11-17H2,1-2H3,(H2,27,33)(H2,28,29,34)/t22-/m0/s1
InChIKeyXBXABAKYCJIQIK-QFIPXVFZSA-N
MW499.61 g/mol
LogP1.67
Rot. Bonds8

About ethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95181448) has the molecular formula C26H37N5O5 and a molecular weight of 499.61 g/mol. Its IUPAC name is ethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95181448
Molecular FormulaC26H37N5O5
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC Nameethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H37N5O5/c1-3-36-23(32)21-20(28-25(34)29-22(21)18-7-9-19(35-2)10-8-18)17-30-15-11-26(12-16-30,24(27)33)31-13-5-4-6-14-31/h7-10,22H,3-6,11-17H2,1-2H3,(H2,27,33)(H2,28,29,34)/t22-/m0/s1
InChIKeyXBXABAKYCJIQIK-QFIPXVFZSA-N
XLogP1.67
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29021147
ethyl 6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46820478
ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184572
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl (4S)-2-oxo-6-(piperidin-1-ylmethyl)-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92661222
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
ethyl 4-(4-methoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920888
ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27994188
ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604740
ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202035
ethyl 4-(4-methoxyphenyl)-6-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46820662
ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51582735

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95181448) is ethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XBXABAKYCJIQIK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H37N5O5/c1-3-36-23(32)21-20(28-25(34)29-22(21)18-7-9-19(35-2)10-8-18)17-30-15-11-26(12-16-30,24(27)33)31-13-5-4-6-14-31/h7-10,22H,3-6,11-17H2,1-2H3,(H2,27,33)(H2,28,29,34)/t22-/m0/s1.
What are the key properties of ethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95181448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).