4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C27H29Cl3N6O — CID 23647649

IUPAC4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCC1(C)CC(Nc2nc(-c3ccccc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC(C)(C)N1
InChIInChI=1S/C27H29Cl3N6O/c1-26(2)12-15(13-27(3,4)35-26)32-24-33-21(16-8-5-6-9-18(16)28)17-14-31-25(37)36(23(17)34-24)22-19(29)10-7-11-20(22)30/h5-11,15,35H,12-14H2,1-4H3,(H,31,37)(H,32,33,34)
InChIKeyKRVICYSFUWOTBR-UHFFFAOYSA-N
MW559.93 g/mol
LogP7.19
Rot. Bonds4

About 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 23647649) has the molecular formula C27H29Cl3N6O and a molecular weight of 559.93 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID23647649
Molecular FormulaC27H29Cl3N6O
Molecular Weight559.93 g/mol
Exact Mass558.15
IUPAC Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCC1(C)CC(Nc2nc(-c3ccccc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC(C)(C)N1
InChIInChI=1S/C27H29Cl3N6O/c1-26(2)12-15(13-27(3,4)35-26)32-24-33-21(16-8-5-6-9-18(16)28)17-14-31-25(37)36(23(17)34-24)22-19(29)10-7-11-20(22)30/h5-11,15,35H,12-14H2,1-4H3,(H,31,37)(H,32,33,34)
InChIKeyKRVICYSFUWOTBR-UHFFFAOYSA-N
XLogP7.19
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.93
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 23647649) is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CC1(C)CC(Nc2nc(-c3ccccc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC(C)(C)N1.
What is the InChIKey of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is KRVICYSFUWOTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl3N6O/c1-26(2)12-15(13-27(3,4)35-26)32-24-33-21(16-8-5-6-9-18(16)28)17-14-31-25(37)36(23(17)34-24)22-19(29)10-7-11-20(22)30/h5-11,15,35H,12-14H2,1-4H3,(H,31,37)(H,32,33,34).
What are the key properties of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 559.93 g/mol, XLogP of 7.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 23647649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).