2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine

C28H22N12 — CID 155378226

IUPAC2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine
SMILESCc1ccnc(-c2cc(-c3nccc(C)n3)nc(-c3nc(-c4nccc(C)n4)cc(-c4nccc(C)n4)n3)n2)n1
InChIInChI=1S/C28H22N12/c1-15-5-9-29-23(33-15)19-13-20(24-30-10-6-16(2)34-24)38-27(37-19)28-39-21(25-31-11-7-17(3)35-25)14-22(40-28)26-32-12-8-18(4)36-26/h5-14H,1-4H3
InChIKeyLYIRMLADPFJTNS-UHFFFAOYSA-N
MW526.57 g/mol
LogP4.00
Rot. Bonds5

About 2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine

2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine (PubChem CID 155378226) has the molecular formula C28H22N12 and a molecular weight of 526.57 g/mol. Its IUPAC name is 2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine.

Molecular Properties

Compound Name2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine
PubChem CID155378226
Molecular FormulaC28H22N12
Molecular Weight526.57 g/mol
Exact Mass526.21
IUPAC Name2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine
SMILESCc1ccnc(-c2cc(-c3nccc(C)n3)nc(-c3nc(-c4nccc(C)n4)cc(-c4nccc(C)n4)n3)n2)n1
InChIInChI=1S/C28H22N12/c1-15-5-9-29-23(33-15)19-13-20(24-30-10-6-16(2)34-24)38-27(37-19)28-39-21(25-31-11-7-17(3)35-25)14-22(40-28)26-32-12-8-18(4)36-26/h5-14H,1-4H3
InChIKeyLYIRMLADPFJTNS-UHFFFAOYSA-N
XLogP4.00
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine?
The IUPAC name of 2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine (CID 155378226) is 2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine.
What is the SMILES notation for 2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine?
The canonical SMILES for 2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine is Cc1ccnc(-c2cc(-c3nccc(C)n3)nc(-c3nc(-c4nccc(C)n4)cc(-c4nccc(C)n4)n3)n2)n1.
What is the InChIKey of 2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine?
The InChIKey is LYIRMLADPFJTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N12/c1-15-5-9-29-23(33-15)19-13-20(24-30-10-6-16(2)34-24)38-27(37-19)28-39-21(25-31-11-7-17(3)35-25)14-22(40-28)26-32-12-8-18(4)36-26/h5-14H,1-4H3.
What are the key properties of 2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine?
2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine has a molecular weight of 526.57 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(4-methylpyrimidin-2-yl)pyrimidin-2-yl]-4,6-bis(4-methylpyrimidin-2-yl)pyrimidine is sourced from PubChem (CID 155378226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).