4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione

C25H22Cl2N4O3 — CID 101438864

IUPAC4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione
SMILESCOc1ccc(C23NC(=O)NC(c4ccc(Cl)cc4)C2C(c2ccc(Cl)cc2)NC(=O)N3)cc1
InChIInChI=1S/C25H22Cl2N4O3/c1-34-19-12-6-16(7-13-19)25-20(21(28-23(32)30-25)14-2-8-17(26)9-3-14)22(29-24(33)31-25)15-4-10-18(27)11-5-15/h2-13,20-22H,1H3,(H2,28,30,32)(H2,29,31,33)
InChIKeyMPYQLHWWZJHJLU-UHFFFAOYSA-N
MW497.38 g/mol
LogP4.88
Rot. Bonds4

About 4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione

4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione (PubChem CID 101438864) has the molecular formula C25H22Cl2N4O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione
PubChem CID101438864
Molecular FormulaC25H22Cl2N4O3
Molecular Weight497.38 g/mol
Exact Mass496.11
IUPAC Name4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione
SMILESCOc1ccc(C23NC(=O)NC(c4ccc(Cl)cc4)C2C(c2ccc(Cl)cc2)NC(=O)N3)cc1
InChIInChI=1S/C25H22Cl2N4O3/c1-34-19-12-6-16(7-13-19)25-20(21(28-23(32)30-25)14-2-8-17(26)9-3-14)22(29-24(33)31-25)15-4-10-18(27)11-5-15/h2-13,20-22H,1H3,(H2,28,30,32)(H2,29,31,33)
InChIKeyMPYQLHWWZJHJLU-UHFFFAOYSA-N
XLogP4.88
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione with MolForge

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Related Compounds

(3S,4S)-3-chloro-4-(4-methoxyphenyl)azetidin-2-one
CID 11171849
(4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7013252
methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997
(1E,7E)-5,12-bis(4-methoxyphenyl)-6,7,13,14-tetramethyl-1,2,4,8,9,11-hexazacyclotetradeca-7,14-diene-3,10-dione
CID 177442101
3-amino-4-(4-methoxyphenyl)azetidin-2-one
CID 82402822
(2S,3S)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)oxirane
CID 101333877
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495
1-chloro-4-methoxybenzene;sulfuryl dichloride
CID 87177696
4-hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2918303
(4R,5R,6R)-4-hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7375774
(4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7407918

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of 4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione (CID 101438864) is 4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione is COc1ccc(C23NC(=O)NC(c4ccc(Cl)cc4)C2C(c2ccc(Cl)cc2)NC(=O)N3)cc1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione?
The InChIKey is MPYQLHWWZJHJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3/c1-34-19-12-6-16(7-13-19)25-20(21(28-23(32)30-25)14-2-8-17(26)9-3-14)22(29-24(33)31-25)15-4-10-18(27)11-5-15/h2-13,20-22H,1H3,(H2,28,30,32)(H2,29,31,33).
What are the key properties of 4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione?
4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione has a molecular weight of 497.38 g/mol, XLogP of 4.88, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-8a-(4-methoxyphenyl)-3,4,4a,5,6,8-hexahydro-1H-pyrimido[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 101438864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).