3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one

C21H24N4O3 — CID 91949898

IUPAC3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(CN2CCN(C(=O)c3c(C)oc4ncn(C)c(=O)c34)CC2)cc1
InChIInChI=1S/C21H24N4O3/c1-14-4-6-16(7-5-14)12-24-8-10-25(11-9-24)21(27)17-15(2)28-19-18(17)20(26)23(3)13-22-19/h4-7,13H,8-12H2,1-3H3
InChIKeyDCYBTTAGROAFFV-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.10
Rot. Bonds3

About 3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one

3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one (PubChem CID 91949898) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one
PubChem CID91949898
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(CN2CCN(C(=O)c3c(C)oc4ncn(C)c(=O)c34)CC2)cc1
InChIInChI=1S/C21H24N4O3/c1-14-4-6-16(7-5-14)12-24-8-10-25(11-9-24)21(27)17-15(2)28-19-18(17)20(26)23(3)13-22-19/h4-7,13H,8-12H2,1-3H3
InChIKeyDCYBTTAGROAFFV-UHFFFAOYSA-N
XLogP2.10
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one (CID 91949898) is 3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one is Cc1ccc(CN2CCN(C(=O)c3c(C)oc4ncn(C)c(=O)c34)CC2)cc1.
What is the InChIKey of 3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one?
The InChIKey is DCYBTTAGROAFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-4-6-16(7-5-14)12-24-8-10-25(11-9-24)21(27)17-15(2)28-19-18(17)20(26)23(3)13-22-19/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one?
3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one has a molecular weight of 380.45 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 91949898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).