methyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate

C18H20ClN5O3 — CID 169085557

IUPACmethyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIInChI=1S/C18H20ClN5O3/c1-23-7-9-24(10-8-23)13-5-3-12(4-6-13)21-17(25)16-20-11-14(19)15(22-16)18(26)27-2/h3-6,11H,7-10H2,1-2H3,(H,21,25)
InChIKeyMMLFTMVIFAWRPJ-UHFFFAOYSA-N
MW389.84 g/mol
LogP1.92
Rot. Bonds4

About methyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate

methyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate (PubChem CID 169085557) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is methyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate
PubChem CID169085557
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Namemethyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIInChI=1S/C18H20ClN5O3/c1-23-7-9-24(10-8-23)13-5-3-12(4-6-13)21-17(25)16-20-11-14(19)15(22-16)18(26)27-2/h3-6,11H,7-10H2,1-2H3,(H,21,25)
InChIKeyMMLFTMVIFAWRPJ-UHFFFAOYSA-N
XLogP1.92
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate
CID 134050303
4-(4-methylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 109208359
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607
2,5-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 110862459
2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 109265024
methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
CID 11394069
N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617
5-chloro-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 26709129
ethane;2-methoxy-4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 171622151
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(pentylamino)pyridine-2-carboxamide
CID 109195891
4-iodo-2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 171622667

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate (CID 169085557) is methyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate is COC(=O)c1nc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl.
What is the InChIKey of methyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate?
The InChIKey is MMLFTMVIFAWRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-23-7-9-24(10-8-23)13-5-3-12(4-6-13)21-17(25)16-20-11-14(19)15(22-16)18(26)27-2/h3-6,11H,7-10H2,1-2H3,(H,21,25).
What are the key properties of methyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate?
methyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate has a molecular weight of 389.84 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 169085557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).