4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide

C20H22N6O — CID 50969920

IUPAC4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide
SMILESCc1cncc(NC(=O)c2ccc(CN(C)Cc3cnc(N)nc3)cc2)c1
InChIInChI=1S/C20H22N6O/c1-14-7-18(11-22-8-14)25-19(27)17-5-3-15(4-6-17)12-26(2)13-16-9-23-20(21)24-10-16/h3-11H,12-13H2,1-2H3,(H,25,27)(H2,21,23,24)
InChIKeyZPFIQNLUHYMUTE-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.65
Rot. Bonds6

About 4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide

4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide (PubChem CID 50969920) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide
PubChem CID50969920
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide
SMILESCc1cncc(NC(=O)c2ccc(CN(C)Cc3cnc(N)nc3)cc2)c1
InChIInChI=1S/C20H22N6O/c1-14-7-18(11-22-8-14)25-19(27)17-5-3-15(4-6-17)12-26(2)13-16-9-23-20(21)24-10-16/h3-11H,12-13H2,1-2H3,(H,25,27)(H2,21,23,24)
InChIKeyZPFIQNLUHYMUTE-UHFFFAOYSA-N
XLogP2.65
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide?
The IUPAC name of 4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide (CID 50969920) is 4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for 4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide?
The canonical SMILES for 4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide is Cc1cncc(NC(=O)c2ccc(CN(C)Cc3cnc(N)nc3)cc2)c1.
What is the InChIKey of 4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide?
The InChIKey is ZPFIQNLUHYMUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-14-7-18(11-22-8-14)25-19(27)17-5-3-15(4-6-17)12-26(2)13-16-9-23-20(21)24-10-16/h3-11H,12-13H2,1-2H3,(H,25,27)(H2,21,23,24).
What are the key properties of 4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide?
4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide has a molecular weight of 362.44 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 50969920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).