4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

C25H26Cl2N6O2 — CID 164623396

IUPAC4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1Nc1ccccc1
InChIInChI=1S/C25H26Cl2N6O2/c26-18-9-10-21(27)17(14-18)15-29-25-30-16-20(23(32-25)31-19-6-2-1-3-7-19)24(35)28-11-5-13-33-12-4-8-22(33)34/h1-3,6-7,9-10,14,16H,4-5,8,11-13,15H2,(H,28,35)(H2,29,30,31,32)
InChIKeySXFWYECNWTZAEC-UHFFFAOYSA-N
MW513.43 g/mol
LogP4.88
Rot. Bonds10

About 4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (PubChem CID 164623396) has the molecular formula C25H26Cl2N6O2 and a molecular weight of 513.43 g/mol. Its IUPAC name is 4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
PubChem CID164623396
Molecular FormulaC25H26Cl2N6O2
Molecular Weight513.43 g/mol
Exact Mass512.15
IUPAC Name4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1Nc1ccccc1
InChIInChI=1S/C25H26Cl2N6O2/c26-18-9-10-21(27)17(14-18)15-29-25-30-16-20(23(32-25)31-19-6-2-1-3-7-19)24(35)28-11-5-13-33-12-4-8-22(33)34/h1-3,6-7,9-10,14,16H,4-5,8,11-13,15H2,(H,28,35)(H2,29,30,31,32)
InChIKeySXFWYECNWTZAEC-UHFFFAOYSA-N
XLogP4.88
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Citarinostat
CID 53340426
6-(2,6-dichlorophenyl)-8-methyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
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2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 39
CID 5327886
4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
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2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]anilino]-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-5-carboxamide
CID 145992562
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CID 9931203
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2-(4-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-benzylamide
CID 10024336
N-(3-(6-(2,6-dichlorophenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-ylamino)phenyl)acetamide
CID 10095463
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(imino(pyrrolidin-1-yl)methyl)benzamido)benzamide
CID 10299568
3-amino-N-(4-(6-(2,6-dichlorophenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-ylamino)phenyl)propanamide
CID 10345191

Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (CID 164623396) is 4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide is O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1Nc1ccccc1.
What is the InChIKey of 4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The InChIKey is SXFWYECNWTZAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O2/c26-18-9-10-21(27)17(14-18)15-29-25-30-16-20(23(32-25)31-19-6-2-1-3-7-19)24(35)28-11-5-13-33-12-4-8-22(33)34/h1-3,6-7,9-10,14,16H,4-5,8,11-13,15H2,(H,28,35)(H2,29,30,31,32).
What are the key properties of 4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide has a molecular weight of 513.43 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 164623396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).