ethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H24N4O3 — CID 51613185

IUPACethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCn1c([C@H]2NC(=O)NC(C)=C2C(=O)OCC)nc2ccccc21
InChIInChI=1S/C19H24N4O3/c1-4-6-11-23-14-10-8-7-9-13(14)21-17(23)16-15(18(24)26-5-2)12(3)20-19(25)22-16/h7-10,16H,4-6,11H2,1-3H3,(H2,20,22,25)/t16-/m0/s1
InChIKeyMSGUNHMOEHPPAL-INIZCTEOSA-N
MW356.43 g/mol
LogP3.03
Rot. Bonds6

About ethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51613185) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is ethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID51613185
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Nameethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCn1c([C@H]2NC(=O)NC(C)=C2C(=O)OCC)nc2ccccc21
InChIInChI=1S/C19H24N4O3/c1-4-6-11-23-14-10-8-7-9-13(14)21-17(23)16-15(18(24)26-5-2)12(3)20-19(25)22-16/h7-10,16H,4-6,11H2,1-3H3,(H2,20,22,25)/t16-/m0/s1
InChIKeyMSGUNHMOEHPPAL-INIZCTEOSA-N
XLogP3.03
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

benzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 47087907
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CID 6976335
butyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7093845
ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691366
ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 155927673
ethyl (4R)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112613
ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235556
ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084299
butyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855343
1-hexyl-2-pyrrolidin-2-ylbenzimidazole
CID 175346334
pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3090697
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51613185) is ethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCn1c([C@H]2NC(=O)NC(C)=C2C(=O)OCC)nc2ccccc21.
What is the InChIKey of ethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MSGUNHMOEHPPAL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-4-6-11-23-14-10-8-7-9-13(14)21-17(23)16-15(18(24)26-5-2)12(3)20-19(25)22-16/h7-10,16H,4-6,11H2,1-3H3,(H2,20,22,25)/t16-/m0/s1.
What are the key properties of ethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(1-butylbenzimidazol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51613185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).