8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one

C33H32N6O2 — CID 134427765

IUPAC8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCOc1ccc(CN2CN(C)C(=O)c3c(NC(C)c4cc5ccccc5nc4-c4ccccc4)nc(C)nc32)cc1
InChIInChI=1S/C33H32N6O2/c1-21(27-18-25-12-8-9-13-28(25)37-30(27)24-10-6-5-7-11-24)34-31-29-32(36-22(2)35-31)39(20-38(3)33(29)40)19-23-14-16-26(41-4)17-15-23/h5-18,21H,19-20H2,1-4H3,(H,34,35,36)
InChIKeyHLMRNCSJKSZMHG-UHFFFAOYSA-N
MW544.66 g/mol
LogP6.23
Rot. Bonds7

About 8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one

8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 134427765) has the molecular formula C33H32N6O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID134427765
Molecular FormulaC33H32N6O2
Molecular Weight544.66 g/mol
Exact Mass544.26
IUPAC Name8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCOc1ccc(CN2CN(C)C(=O)c3c(NC(C)c4cc5ccccc5nc4-c4ccccc4)nc(C)nc32)cc1
InChIInChI=1S/C33H32N6O2/c1-21(27-18-25-12-8-9-13-28(25)37-30(27)24-10-6-5-7-11-24)34-31-29-32(36-22(2)35-31)39(20-38(3)33(29)40)19-23-14-16-26(41-4)17-15-23/h5-18,21H,19-20H2,1-4H3,(H,34,35,36)
InChIKeyHLMRNCSJKSZMHG-UHFFFAOYSA-N
XLogP6.23
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 134427765) is 8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one is COc1ccc(CN2CN(C)C(=O)c3c(NC(C)c4cc5ccccc5nc4-c4ccccc4)nc(C)nc32)cc1.
What is the InChIKey of 8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is HLMRNCSJKSZMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O2/c1-21(27-18-25-12-8-9-13-28(25)37-30(27)24-10-6-5-7-11-24)34-31-29-32(36-22(2)35-31)39(20-38(3)33(29)40)19-23-14-16-26(41-4)17-15-23/h5-18,21H,19-20H2,1-4H3,(H,34,35,36).
What are the key properties of 8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one?
8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 544.66 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)methyl]-2,6-dimethyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 134427765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).