1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C26H22Cl2N6O — CID 22124996

IUPAC1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESNCCc1cccc(N2C(=O)N(c3ccc(Cl)cc3Cl)Cc3cnc(Nc4ccccc4)nc32)c1
InChIInChI=1S/C26H22Cl2N6O/c27-19-9-10-23(22(28)14-19)33-16-18-15-30-25(31-20-6-2-1-3-7-20)32-24(18)34(26(33)35)21-8-4-5-17(13-21)11-12-29/h1-10,13-15H,11-12,16,29H2,(H,30,31,32)
InChIKeyDZVQQMTWPBGOQG-UHFFFAOYSA-N
MW505.41 g/mol
LogP6.31
Rot. Bonds6

About 1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 22124996) has the molecular formula C26H22Cl2N6O and a molecular weight of 505.41 g/mol. Its IUPAC name is 1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID22124996
Molecular FormulaC26H22Cl2N6O
Molecular Weight505.41 g/mol
Exact Mass504.12
IUPAC Name1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESNCCc1cccc(N2C(=O)N(c3ccc(Cl)cc3Cl)Cc3cnc(Nc4ccccc4)nc32)c1
InChIInChI=1S/C26H22Cl2N6O/c27-19-9-10-23(22(28)14-19)33-16-18-15-30-25(31-20-6-2-1-3-7-20)32-24(18)34(26(33)35)21-8-4-5-17(13-21)11-12-29/h1-10,13-15H,11-12,16,29H2,(H,30,31,32)
InChIKeyDZVQQMTWPBGOQG-UHFFFAOYSA-N
XLogP6.31
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 22124996) is 1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is NCCc1cccc(N2C(=O)N(c3ccc(Cl)cc3Cl)Cc3cnc(Nc4ccccc4)nc32)c1.
What is the InChIKey of 1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is DZVQQMTWPBGOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N6O/c27-19-9-10-23(22(28)14-19)33-16-18-15-30-25(31-20-6-2-1-3-7-20)32-24(18)34(26(33)35)21-8-4-5-17(13-21)11-12-29/h1-10,13-15H,11-12,16,29H2,(H,30,31,32).
What are the key properties of 1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 505.41 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 22124996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).