ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

C22H29ClN4O3 — CID 42821328

IUPACethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)NC(c2ccccc2Cl)C(C(=O)OCC)=C1CN1CCCNCC1
InChIInChI=1S/C22H29ClN4O3/c1-3-12-27-18(15-26-13-7-10-24-11-14-26)19(21(28)30-4-2)20(25-22(27)29)16-8-5-6-9-17(16)23/h3,5-6,8-9,20,24H,1,4,7,10-15H2,2H3,(H,25,29)
InChIKeyCYWUIOHGJPGNDY-UHFFFAOYSA-N
MW432.95 g/mol
LogP2.70
Rot. Bonds7

About ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821328) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821328
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Nameethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)NC(c2ccccc2Cl)C(C(=O)OCC)=C1CN1CCCNCC1
InChIInChI=1S/C22H29ClN4O3/c1-3-12-27-18(15-26-13-7-10-24-11-14-26)19(21(28)30-4-2)20(25-22(27)29)16-8-5-6-9-17(16)23/h3,5-6,8-9,20,24H,1,4,7,10-15H2,2H3,(H,25,29)
InChIKeyCYWUIOHGJPGNDY-UHFFFAOYSA-N
XLogP2.70
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821309
ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-6-(2-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 98625372
ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822782
ethyl (6S)-6-(2-chlorophenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 98184114
ethyl 6-(2,4-dichlorophenyl)-4-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823872
ethyl 6-(2,3-dichlorophenyl)-3-methyl-2-oxo-4-(piperazin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42821327
ethyl (6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139326
ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 93139305
ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821649
ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821631
ethyl 6-(2-chlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821543
ethyl 4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-(2-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823986

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42821328) is ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccccc2Cl)C(C(=O)OCC)=C1CN1CCCNCC1.
What is the InChIKey of ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is CYWUIOHGJPGNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-3-12-27-18(15-26-13-7-10-24-11-14-26)19(21(28)30-4-2)20(25-22(27)29)16-8-5-6-9-17(16)23/h3,5-6,8-9,20,24H,1,4,7,10-15H2,2H3,(H,25,29).
What are the key properties of ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 432.95 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).