4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline

C23H22N6 — CID 53249002

IUPAC4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline
SMILESc1ccc(Cc2cnc(N3CCN(c4ncnc5ccccc45)CC3)nc2)cc1
InChIInChI=1S/C23H22N6/c1-2-6-18(7-3-1)14-19-15-24-23(25-16-19)29-12-10-28(11-13-29)22-20-8-4-5-9-21(20)26-17-27-22/h1-9,15-17H,10-14H2
InChIKeyYHUSVRKNGDYNRY-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.34
Rot. Bonds4

About 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline (PubChem CID 53249002) has the molecular formula C23H22N6 and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline.

Molecular Properties

Compound Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline
PubChem CID53249002
Molecular FormulaC23H22N6
Molecular Weight382.47 g/mol
Exact Mass382.19
IUPAC Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline
SMILESc1ccc(Cc2cnc(N3CCN(c4ncnc5ccccc45)CC3)nc2)cc1
InChIInChI=1S/C23H22N6/c1-2-6-18(7-3-1)14-19-15-24-23(25-16-19)29-12-10-28(11-13-29)22-20-8-4-5-9-21(20)26-17-27-22/h1-9,15-17H,10-14H2
InChIKeyYHUSVRKNGDYNRY-UHFFFAOYSA-N
XLogP3.34
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline?
The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline (CID 53249002) is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline.
What is the SMILES notation for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline?
The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline is c1ccc(Cc2cnc(N3CCN(c4ncnc5ccccc45)CC3)nc2)cc1.
What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline?
The InChIKey is YHUSVRKNGDYNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6/c1-2-6-18(7-3-1)14-19-15-24-23(25-16-19)29-12-10-28(11-13-29)22-20-8-4-5-9-21(20)26-17-27-22/h1-9,15-17H,10-14H2.
What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline?
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline has a molecular weight of 382.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]quinazoline is sourced from PubChem (CID 53249002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).