4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

C25H32Cl2N6O2 — CID 71552692

IUPAC4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cnc(NCCc2c(Cl)cccc2Cl)nc1NC1CCCC1
InChIInChI=1S/C25H32Cl2N6O2/c26-20-8-3-9-21(27)18(20)11-13-29-25-30-16-19(23(32-25)31-17-6-1-2-7-17)24(35)28-12-5-15-33-14-4-10-22(33)34/h3,8-9,16-17H,1-2,4-7,10-15H2,(H,28,35)(H2,29,30,31,32)
InChIKeyMZAPQKQYFWUBLS-UHFFFAOYSA-N
MW519.48 g/mol
LogP4.53
Rot. Bonds11

About 4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (PubChem CID 71552692) has the molecular formula C25H32Cl2N6O2 and a molecular weight of 519.48 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
PubChem CID71552692
Molecular FormulaC25H32Cl2N6O2
Molecular Weight519.48 g/mol
Exact Mass518.20
IUPAC Name4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cnc(NCCc2c(Cl)cccc2Cl)nc1NC1CCCC1
InChIInChI=1S/C25H32Cl2N6O2/c26-20-8-3-9-21(27)18(20)11-13-29-25-30-16-19(23(32-25)31-17-6-1-2-7-17)24(35)28-12-5-15-33-14-4-10-22(33)34/h3,8-9,16-17H,1-2,4-7,10-15H2,(H,28,35)(H2,29,30,31,32)
InChIKeyMZAPQKQYFWUBLS-UHFFFAOYSA-N
XLogP4.53
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (CID 71552692) is 4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide is O=C(NCCCN1CCCC1=O)c1cnc(NCCc2c(Cl)cccc2Cl)nc1NC1CCCC1.
What is the InChIKey of 4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The InChIKey is MZAPQKQYFWUBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N6O2/c26-20-8-3-9-21(27)18(20)11-13-29-25-30-16-19(23(32-25)31-17-6-1-2-7-17)24(35)28-12-5-15-33-14-4-10-22(33)34/h3,8-9,16-17H,1-2,4-7,10-15H2,(H,28,35)(H2,29,30,31,32).
What are the key properties of 4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide has a molecular weight of 519.48 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-2-[2-(2,6-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 71552692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).