6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione

C16H13ClN4O2 — CID 170005837

IUPAC6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione
SMILESO=c1cc(Cl)n(Cc2cccnc2)c(=O)n1Cc1cccnc1
InChIInChI=1S/C16H13ClN4O2/c17-14-7-15(22)21(11-13-4-2-6-19-9-13)16(23)20(14)10-12-3-1-5-18-8-12/h1-9H,10-11H2
InChIKeyJGPMDYWCGYUEQX-UHFFFAOYSA-N
MW328.76 g/mol
LogP1.55
Rot. Bonds4

About 6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione

6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione (PubChem CID 170005837) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is 6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione
PubChem CID170005837
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione
SMILESO=c1cc(Cl)n(Cc2cccnc2)c(=O)n1Cc1cccnc1
InChIInChI=1S/C16H13ClN4O2/c17-14-7-15(22)21(11-13-4-2-6-19-9-13)16(23)20(14)10-12-3-1-5-18-8-12/h1-9H,10-11H2
InChIKeyJGPMDYWCGYUEQX-UHFFFAOYSA-N
XLogP1.55
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione (CID 170005837) is 6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione is O=c1cc(Cl)n(Cc2cccnc2)c(=O)n1Cc1cccnc1.
What is the InChIKey of 6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione?
The InChIKey is JGPMDYWCGYUEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c17-14-7-15(22)21(11-13-4-2-6-19-9-13)16(23)20(14)10-12-3-1-5-18-8-12/h1-9H,10-11H2.
What are the key properties of 6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione?
6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione has a molecular weight of 328.76 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 170005837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).