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

C25H32Cl2N6O2 — CID 164618204

IUPAC4-(cyclohexylamino)-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/C25H32Cl2N6O2/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/h9-10,14,16,19H,1-8,11-13,15H2,(H,28,35)(H2,29,30,31,32)
InChIKeyFVWICVDPLXWCKJ-UHFFFAOYSA-N
MW519.48 g/mol
LogP4.88
Rot. Bonds10

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

4-(cyclohexylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (PubChem CID 164618204) has the molecular formula C25H32Cl2N6O2 and a molecular weight of 519.48 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
PubChem CID164618204
Molecular FormulaC25H32Cl2N6O2
Molecular Weight519.48 g/mol
Exact Mass518.20
IUPAC Name4-(cyclohexylamino)-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/C25H32Cl2N6O2/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/h9-10,14,16,19H,1-8,11-13,15H2,(H,28,35)(H2,29,30,31,32)
InChIKeyFVWICVDPLXWCKJ-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 ≤ 500519.48
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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclohexylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (CID 164618204) is 4-(cyclohexylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclohexylamino)-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-(cyclohexylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The InChIKey is FVWICVDPLXWCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N6O2/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/h9-10,14,16,19H,1-8,11-13,15H2,(H,28,35)(H2,29,30,31,32).
What are the key properties of 4-(cyclohexylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
4-(cyclohexylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide has a molecular weight of 519.48 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-(cyclohexylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 164618204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).