1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C18H14N6O2 — CID 53011113

IUPAC1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2ccncc2)c(=O)c2cnc(-c3cccnc3)nc21
InChIInChI=1S/C18H14N6O2/c1-23-16-14(10-21-15(22-16)13-3-2-6-20-9-13)17(25)24(18(23)26)11-12-4-7-19-8-5-12/h2-10H,11H2,1H3
InChIKeyWHMMVRSEZOYVKD-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.00
Rot. Bonds3

About 1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione

1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53011113) has the molecular formula C18H14N6O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53011113
Molecular FormulaC18H14N6O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2ccncc2)c(=O)c2cnc(-c3cccnc3)nc21
InChIInChI=1S/C18H14N6O2/c1-23-16-14(10-21-15(22-16)13-3-2-6-20-9-13)17(25)24(18(23)26)11-12-4-7-19-8-5-12/h2-10H,11H2,1H3
InChIKeyWHMMVRSEZOYVKD-UHFFFAOYSA-N
XLogP1.00
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 53011113) is 1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)n(Cc2ccncc2)c(=O)c2cnc(-c3cccnc3)nc21.
What is the InChIKey of 1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is WHMMVRSEZOYVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2/c1-23-16-14(10-21-15(22-16)13-3-2-6-20-9-13)17(25)24(18(23)26)11-12-4-7-19-8-5-12/h2-10H,11H2,1H3.
What are the key properties of 1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 346.35 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53011113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).