benzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine

C22H20N4 — CID 143615009

IUPACbenzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine
SMILESc1ccc(Cc2ccccc2)cc1.c1cnc(Cc2ncccn2)nc1
InChIInChI=1S/C13H12.C9H8N4/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-10-8(11-4-1)7-9-12-5-2-6-13-9/h1-10H,11H2;1-6H,7H2
InChIKeyQRFFDCVTYKJWGC-UHFFFAOYSA-N
MW340.43 g/mol
LogP4.13
Rot. Bonds4

About benzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine

benzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine (PubChem CID 143615009) has the molecular formula C22H20N4 and a molecular weight of 340.43 g/mol. Its IUPAC name is benzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine.

Molecular Properties

Compound Namebenzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine
PubChem CID143615009
Molecular FormulaC22H20N4
Molecular Weight340.43 g/mol
Exact Mass340.17
IUPAC Namebenzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine
SMILESc1ccc(Cc2ccccc2)cc1.c1cnc(Cc2ncccn2)nc1
InChIInChI=1S/C13H12.C9H8N4/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-10-8(11-4-1)7-9-12-5-2-6-13-9/h1-10H,11H2;1-6H,7H2
InChIKeyQRFFDCVTYKJWGC-UHFFFAOYSA-N
XLogP4.13
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine?
The IUPAC name of benzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine (CID 143615009) is benzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine.
What is the SMILES notation for benzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine?
The canonical SMILES for benzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine is c1ccc(Cc2ccccc2)cc1.c1cnc(Cc2ncccn2)nc1.
What is the InChIKey of benzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine?
The InChIKey is QRFFDCVTYKJWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C9H8N4/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-10-8(11-4-1)7-9-12-5-2-6-13-9/h1-10H,11H2;1-6H,7H2.
What are the key properties of benzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine?
benzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine has a molecular weight of 340.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;2-(pyrimidin-2-ylmethyl)pyrimidine is sourced from PubChem (CID 143615009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).