methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H30N4O4 — CID 95184329

IUPACmethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc([C@@H]2NC(=O)NC(CN3CCCN(C)CC3)=C2C(=O)OC)cc1
InChIInChI=1S/C21H30N4O4/c1-4-29-16-8-6-15(7-9-16)19-18(20(26)28-3)17(22-21(27)23-19)14-25-11-5-10-24(2)12-13-25/h6-9,19H,4-5,10-14H2,1-3H3,(H2,22,23,27)/t19-/m0/s1
InChIKeyYGDKMQAADCQHSH-IBGZPJMESA-N
MW402.50 g/mol
LogP1.50
Rot. Bonds6

About methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184329) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95184329
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Namemethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc([C@@H]2NC(=O)NC(CN3CCCN(C)CC3)=C2C(=O)OC)cc1
InChIInChI=1S/C21H30N4O4/c1-4-29-16-8-6-15(7-9-16)19-18(20(26)28-3)17(22-21(27)23-19)14-25-11-5-10-24(2)12-13-25/h6-9,19H,4-5,10-14H2,1-3H3,(H2,22,23,27)/t19-/m0/s1
InChIKeyYGDKMQAADCQHSH-IBGZPJMESA-N
XLogP1.50
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366436
methyl (4R)-4-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184318
methyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184324
methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921015
methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366519
methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202017
methyl 4-(4-ethoxyphenyl)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921002
ethyl (4S)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184503
ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183938
methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456923
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741103
ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2973255

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184329) is methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccc([C@@H]2NC(=O)NC(CN3CCCN(C)CC3)=C2C(=O)OC)cc1.
What is the InChIKey of methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YGDKMQAADCQHSH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N4O4/c1-4-29-16-8-6-15(7-9-16)19-18(20(26)28-3)17(22-21(27)23-19)14-25-11-5-10-24(2)12-13-25/h6-9,19H,4-5,10-14H2,1-3H3,(H2,22,23,27)/t19-/m0/s1.
What are the key properties of methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).