N-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C22H25N7O2 — CID 118982718

IUPACN-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCNC(=O)N1CCOc2c([C@H](C)CNc3cc(-c4cnc(C)nc4)ncn3)cccc21
InChIInChI=1S/C22H25N7O2/c1-14(17-5-4-6-19-21(17)31-8-7-29(19)22(30)23-3)10-26-20-9-18(27-13-28-20)16-11-24-15(2)25-12-16/h4-6,9,11-14H,7-8,10H2,1-3H3,(H,23,30)(H,26,27,28)/t14-/m1/s1
InChIKeyPKVIJLUVASIUQW-CQSZACIVSA-N
MW419.49 g/mol
LogP3.00
Rot. Bonds5

About N-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 118982718) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID118982718
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC NameN-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCNC(=O)N1CCOc2c([C@H](C)CNc3cc(-c4cnc(C)nc4)ncn3)cccc21
InChIInChI=1S/C22H25N7O2/c1-14(17-5-4-6-19-21(17)31-8-7-29(19)22(30)23-3)10-26-20-9-18(27-13-28-20)16-11-24-15(2)25-12-16/h4-6,9,11-14H,7-8,10H2,1-3H3,(H,23,30)(H,26,27,28)/t14-/m1/s1
InChIKeyPKVIJLUVASIUQW-CQSZACIVSA-N
XLogP3.00
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of N-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 118982718) is N-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for N-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for N-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CNC(=O)N1CCOc2c([C@H](C)CNc3cc(-c4cnc(C)nc4)ncn3)cccc21.
What is the InChIKey of N-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is PKVIJLUVASIUQW-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-14(17-5-4-6-19-21(17)31-8-7-29(19)22(30)23-3)10-26-20-9-18(27-13-28-20)16-11-24-15(2)25-12-16/h4-6,9,11-14H,7-8,10H2,1-3H3,(H,23,30)(H,26,27,28)/t14-/m1/s1.
What are the key properties of N-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
N-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 118982718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).