2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate

C22H30ClN7O4 — CID 67791860

IUPAC2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate
SMILESCOc1ccc(Cl)cc1N1CCN(CCCNc2nccc(C(=O)NCCOC(N)=O)n2)CC1
InChIInChI=1S/C22H30ClN7O4/c1-33-19-4-3-16(23)15-18(19)30-12-10-29(11-13-30)9-2-6-26-22-27-7-5-17(28-22)20(31)25-8-14-34-21(24)32/h3-5,7,15H,2,6,8-14H2,1H3,(H2,24,32)(H,25,31)(H,26,27,28)
InChIKeyQYOUBZFYALYCSF-UHFFFAOYSA-N
MW491.98 g/mol
LogP1.59
Rot. Bonds11

About 2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate

2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate (PubChem CID 67791860) has the molecular formula C22H30ClN7O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is 2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate
PubChem CID67791860
Molecular FormulaC22H30ClN7O4
Molecular Weight491.98 g/mol
Exact Mass491.20
IUPAC Name2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate
SMILESCOc1ccc(Cl)cc1N1CCN(CCCNc2nccc(C(=O)NCCOC(N)=O)n2)CC1
InChIInChI=1S/C22H30ClN7O4/c1-33-19-4-3-16(23)15-18(19)30-12-10-29(11-13-30)9-2-6-26-22-27-7-5-17(28-22)20(31)25-8-14-34-21(24)32/h3-5,7,15H,2,6,8-14H2,1H3,(H2,24,32)(H,25,31)(H,26,27,28)
InChIKeyQYOUBZFYALYCSF-UHFFFAOYSA-N
XLogP1.59
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide
CID 19795852
methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate
CID 19934797
N-(5-chloro-2-methoxyphenyl)-2-(pentylamino)pyrimidine-4-carboxamide
CID 109312013
2-(5-chloro-2-methoxyanilino)-N-propylpyrimidine-4-carboxamide
CID 109295047
2,5-dichloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 42273217
N-(3-methoxypropyl)-2-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109299972
5-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methoxybenzamide
CID 42224226
5-chloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methoxybenzamide
CID 42273491
5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one
CID 11145007
2-[[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]amino]pyrimidine-4-carboxamide
CID 19795935
N-(3,4-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109301799
5-chloro-2-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224442

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate?
The IUPAC name of 2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate (CID 67791860) is 2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate?
The canonical SMILES for 2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate is COc1ccc(Cl)cc1N1CCN(CCCNc2nccc(C(=O)NCCOC(N)=O)n2)CC1.
What is the InChIKey of 2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate?
The InChIKey is QYOUBZFYALYCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN7O4/c1-33-19-4-3-16(23)15-18(19)30-12-10-29(11-13-30)9-2-6-26-22-27-7-5-17(28-22)20(31)25-8-14-34-21(24)32/h3-5,7,15H,2,6,8-14H2,1H3,(H2,24,32)(H,25,31)(H,26,27,28).
What are the key properties of 2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate?
2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate has a molecular weight of 491.98 g/mol, XLogP of 1.59, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate is sourced from PubChem (CID 67791860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).