2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine

C26H28N6O — CID 70978784

IUPAC2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3c(c2)N(C)CCO3)n1
InChIInChI=1S/C26H28N6O/c1-17(19-6-5-7-20(12-19)22-15-27-32(4)16-22)28-26-14-23(29-18(2)30-26)21-8-9-25-24(13-21)31(3)10-11-33-25/h5-9,12-17H,10-11H2,1-4H3,(H,28,29,30)
InChIKeyICAXFRACGVLTBD-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.85
Rot. Bonds5

About 2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine

2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70978784) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70978784
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3c(c2)N(C)CCO3)n1
InChIInChI=1S/C26H28N6O/c1-17(19-6-5-7-20(12-19)22-15-27-32(4)16-22)28-26-14-23(29-18(2)30-26)21-8-9-25-24(13-21)31(3)10-11-33-25/h5-9,12-17H,10-11H2,1-4H3,(H,28,29,30)
InChIKeyICAXFRACGVLTBD-UHFFFAOYSA-N
XLogP4.85
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (CID 70978784) is 2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3c(c2)N(C)CCO3)n1.
What is the InChIKey of 2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is ICAXFRACGVLTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-17(19-6-5-7-20(12-19)22-15-27-32(4)16-22)28-26-14-23(29-18(2)30-26)21-8-9-25-24(13-21)31(3)10-11-33-25/h5-9,12-17H,10-11H2,1-4H3,(H,28,29,30).
What are the key properties of 2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 440.55 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70978784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).