3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C23H23N5O3 — CID 53199651

IUPAC3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1c(C)cnc(Cn2c(=O)c3cnc(-c4ccc(C)cc4)nc3n(C)c2=O)c1C
InChIInChI=1S/C23H23N5O3/c1-13-6-8-16(9-7-13)20-25-11-17-21(26-20)27(4)23(30)28(22(17)29)12-18-15(3)19(31-5)14(2)10-24-18/h6-11H,12H2,1-5H3
InChIKeyOMNMYBXKUDGLNP-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.53
Rot. Bonds4

About 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53199651) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53199651
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1c(C)cnc(Cn2c(=O)c3cnc(-c4ccc(C)cc4)nc3n(C)c2=O)c1C
InChIInChI=1S/C23H23N5O3/c1-13-6-8-16(9-7-13)20-25-11-17-21(26-20)27(4)23(30)28(22(17)29)12-18-15(3)19(31-5)14(2)10-24-18/h6-11H,12H2,1-5H3
InChIKeyOMNMYBXKUDGLNP-UHFFFAOYSA-N
XLogP2.53
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 53199651) is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is COc1c(C)cnc(Cn2c(=O)c3cnc(-c4ccc(C)cc4)nc3n(C)c2=O)c1C.
What is the InChIKey of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is OMNMYBXKUDGLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-13-6-8-16(9-7-13)20-25-11-17-21(26-20)27(4)23(30)28(22(17)29)12-18-15(3)19(31-5)14(2)10-24-18/h6-11H,12H2,1-5H3.
What are the key properties of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 417.47 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53199651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).