4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one

C22H26Cl2N8O2 — CID 143477313

IUPAC4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCCCNCC(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3c(=O)[nH]cnc3n2)CC1
InChIInChI=1S/C22H26Cl2N8O2/c1-2-5-25-12-17(33)31-6-8-32(9-7-31)22-29-19(18-20(30-22)27-13-28-21(18)34)26-11-14-3-4-15(23)10-16(14)24/h3-4,10,13,25H,2,5-9,11-12H2,1H3,(H2,26,27,28,29,30,34)
InChIKeyXPPZRTQUMQBAGS-UHFFFAOYSA-N
MW505.41 g/mol
LogP2.28
Rot. Bonds8

About 4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one

4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 143477313) has the molecular formula C22H26Cl2N8O2 and a molecular weight of 505.41 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID143477313
Molecular FormulaC22H26Cl2N8O2
Molecular Weight505.41 g/mol
Exact Mass504.16
IUPAC Name4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCCCNCC(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3c(=O)[nH]cnc3n2)CC1
InChIInChI=1S/C22H26Cl2N8O2/c1-2-5-25-12-17(33)31-6-8-32(9-7-31)22-29-19(18-20(30-22)27-13-28-21(18)34)26-11-14-3-4-15(23)10-16(14)24/h3-4,10,13,25H,2,5-9,11-12H2,1H3,(H2,26,27,28,29,30,34)
InChIKeyXPPZRTQUMQBAGS-UHFFFAOYSA-N
XLogP2.28
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 52.28
H-Bond Donors ≤ 53
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 4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 143477313) is 4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one is CCCNCC(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3c(=O)[nH]cnc3n2)CC1.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is XPPZRTQUMQBAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N8O2/c1-2-5-25-12-17(33)31-6-8-32(9-7-31)22-29-19(18-20(30-22)27-13-28-21(18)34)26-11-14-3-4-15(23)10-16(14)24/h3-4,10,13,25H,2,5-9,11-12H2,1H3,(H2,26,27,28,29,30,34).
What are the key properties of 4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 505.41 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 143477313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).