1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one

C22H20Cl3N7O — CID 163944831

IUPAC1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one
SMILESNc1ccc(NCCNC2N=CC(n3cc(Cl)ccc3=O)=C(c3ccc(Cl)cc3Cl)N2)nc1
InChIInChI=1S/C22H20Cl3N7O/c23-13-1-4-16(17(25)9-13)21-18(32-12-14(24)2-6-20(32)33)11-30-22(31-21)28-8-7-27-19-5-3-15(26)10-29-19/h1-6,9-12,22,28,31H,7-8,26H2,(H,27,29)
InChIKeyRUEMFKDIEWRERX-UHFFFAOYSA-N
MW504.81 g/mol
LogP3.77
Rot. Bonds7

About 1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one

1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one (PubChem CID 163944831) has the molecular formula C22H20Cl3N7O and a molecular weight of 504.81 g/mol. Its IUPAC name is 1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one.

Molecular Properties

Compound Name1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one
PubChem CID163944831
Molecular FormulaC22H20Cl3N7O
Molecular Weight504.81 g/mol
Exact Mass503.08
IUPAC Name1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one
SMILESNc1ccc(NCCNC2N=CC(n3cc(Cl)ccc3=O)=C(c3ccc(Cl)cc3Cl)N2)nc1
InChIInChI=1S/C22H20Cl3N7O/c23-13-1-4-16(17(25)9-13)21-18(32-12-14(24)2-6-20(32)33)11-30-22(31-21)28-8-7-27-19-5-3-15(26)10-29-19/h1-6,9-12,22,28,31H,7-8,26H2,(H,27,29)
InChIKeyRUEMFKDIEWRERX-UHFFFAOYSA-N
XLogP3.77
TPSA109.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.81
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one?
The IUPAC name of 1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one (CID 163944831) is 1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one.
What is the SMILES notation for 1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one?
The canonical SMILES for 1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one is Nc1ccc(NCCNC2N=CC(n3cc(Cl)ccc3=O)=C(c3ccc(Cl)cc3Cl)N2)nc1.
What is the InChIKey of 1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one?
The InChIKey is RUEMFKDIEWRERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N7O/c23-13-1-4-16(17(25)9-13)21-18(32-12-14(24)2-6-20(32)33)11-30-22(31-21)28-8-7-27-19-5-3-15(26)10-29-19/h1-6,9-12,22,28,31H,7-8,26H2,(H,27,29).
What are the key properties of 1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one?
1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one has a molecular weight of 504.81 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(5-amino-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)-1,2-dihydropyrimidin-5-yl]-5-chloropyridin-2-one is sourced from PubChem (CID 163944831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).