[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C21H23N5O2 — CID 127036694

IUPAC[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(-c3cccc(C(=O)N4CCN(C)CC4)c3)nc(N)n2)o1
InChIInChI=1S/C21H23N5O2/c1-14-6-7-19(28-14)18-13-17(23-21(22)24-18)15-4-3-5-16(12-15)20(27)26-10-8-25(2)9-11-26/h3-7,12-13H,8-11H2,1-2H3,(H2,22,23,24)
InChIKeyKIQWDTMLZNTNSQ-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.68
Rot. Bonds3

About [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 127036694) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID127036694
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(-c3cccc(C(=O)N4CCN(C)CC4)c3)nc(N)n2)o1
InChIInChI=1S/C21H23N5O2/c1-14-6-7-19(28-14)18-13-17(23-21(22)24-18)15-4-3-5-16(12-15)20(27)26-10-8-25(2)9-11-26/h3-7,12-13H,8-11H2,1-2H3,(H2,22,23,24)
InChIKeyKIQWDTMLZNTNSQ-UHFFFAOYSA-N
XLogP2.68
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 127036694) is [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCN(C)CC4)c3)nc(N)n2)o1.
What is the InChIKey of [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KIQWDTMLZNTNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-14-6-7-19(28-14)18-13-17(23-21(22)24-18)15-4-3-5-16(12-15)20(27)26-10-8-25(2)9-11-26/h3-7,12-13H,8-11H2,1-2H3,(H2,22,23,24).
What are the key properties of [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 377.45 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 127036694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).