ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H33N5O5 — CID 95184165

IUPACethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1
InChIInChI=1S/C26H33N5O5/c1-4-35-20-10-9-18(16-21(20)34-3)24-23(25(32)36-5-2)19(28-26(33)29-24)17-30-12-14-31(15-13-30)22-8-6-7-11-27-22/h6-11,16,24H,4-5,12-15,17H2,1-3H3,(H2,28,29,33)/t24-/m1/s1
InChIKeyRTLWCQYAEJXKFQ-XMMPIXPASA-N
MW495.58 g/mol
LogP2.48
Rot. Bonds9

About ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184165) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95184165
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Nameethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1
InChIInChI=1S/C26H33N5O5/c1-4-35-20-10-9-18(16-21(20)34-3)24-23(25(32)36-5-2)19(28-26(33)29-24)17-30-12-14-31(15-13-30)22-8-6-7-11-27-22/h6-11,16,24H,4-5,12-15,17H2,1-3H3,(H2,28,29,33)/t24-/m1/s1
InChIKeyRTLWCQYAEJXKFQ-XMMPIXPASA-N
XLogP2.48
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184166
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184167
ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51582735
ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201934
ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46253630
ethyl (4S)-4-(3-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181520
ethyl 4-(4-ethoxy-3-methoxyphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366448
ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920801
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183849
ethyl 6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920797
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201926

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184165) is ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1.
What is the InChIKey of ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RTLWCQYAEJXKFQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33N5O5/c1-4-35-20-10-9-18(16-21(20)34-3)24-23(25(32)36-5-2)19(28-26(33)29-24)17-30-12-14-31(15-13-30)22-8-6-7-11-27-22/h6-11,16,24H,4-5,12-15,17H2,1-3H3,(H2,28,29,33)/t24-/m1/s1.
What are the key properties of ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).