4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C21H18Cl3N5O — CID 23647634

IUPAC4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCC(C)Nc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C21H18Cl3N5O/c1-11(2)26-20-27-17(12-6-3-4-7-14(12)22)13-10-25-21(30)29(19(13)28-20)18-15(23)8-5-9-16(18)24/h3-9,11H,10H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyPTSRDBDPYALAAJ-UHFFFAOYSA-N
MW462.77 g/mol
LogP6.29
Rot. Bonds4

About 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 23647634) has the molecular formula C21H18Cl3N5O and a molecular weight of 462.77 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID23647634
Molecular FormulaC21H18Cl3N5O
Molecular Weight462.77 g/mol
Exact Mass461.06
IUPAC Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCC(C)Nc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C21H18Cl3N5O/c1-11(2)26-20-27-17(12-6-3-4-7-14(12)22)13-10-25-21(30)29(19(13)28-20)18-15(23)8-5-9-16(18)24/h3-9,11H,10H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyPTSRDBDPYALAAJ-UHFFFAOYSA-N
XLogP6.29
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 23647634) is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CC(C)Nc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2.
What is the InChIKey of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is PTSRDBDPYALAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N5O/c1-11(2)26-20-27-17(12-6-3-4-7-14(12)22)13-10-25-21(30)29(19(13)28-20)18-15(23)8-5-9-16(18)24/h3-9,11H,10H2,1-2H3,(H,25,30)(H,26,27,28).
What are the key properties of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 462.77 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(propan-2-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 23647634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).