[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone

C19H20N4O2 — CID 136564559

IUPAC[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone
SMILESCN(C)CC1CN(C(=O)c2cc3cccn3cn2)c2ccccc2O1
InChIInChI=1S/C19H20N4O2/c1-21(2)11-15-12-23(17-7-3-4-8-18(17)25-15)19(24)16-10-14-6-5-9-22(14)13-20-16/h3-10,13,15H,11-12H2,1-2H3
InChIKeyWJAYLTFCBGIMSB-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.30
Rot. Bonds3

About [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone

[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone (PubChem CID 136564559) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone
PubChem CID136564559
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone
SMILESCN(C)CC1CN(C(=O)c2cc3cccn3cn2)c2ccccc2O1
InChIInChI=1S/C19H20N4O2/c1-21(2)11-15-12-23(17-7-3-4-8-18(17)25-15)19(24)16-10-14-6-5-9-22(14)13-20-16/h3-10,13,15H,11-12H2,1-2H3
InChIKeyWJAYLTFCBGIMSB-UHFFFAOYSA-N
XLogP2.30
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 166276352
[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone
CID 167977630
[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone
CID 99816942
(4,6-dimethoxypyrimidin-2-yl)-(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 136561116
(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 122137421
[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone
CID 124589824
(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone
CID 122137490
(5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 71846987
2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 170443198
[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 99816943
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 95280449
[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 51065301

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone?
The IUPAC name of [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone (CID 136564559) is [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone.
What is the SMILES notation for [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone?
The canonical SMILES for [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone is CN(C)CC1CN(C(=O)c2cc3cccn3cn2)c2ccccc2O1.
What is the InChIKey of [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone?
The InChIKey is WJAYLTFCBGIMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-21(2)11-15-12-23(17-7-3-4-8-18(17)25-15)19(24)16-10-14-6-5-9-22(14)13-20-16/h3-10,13,15H,11-12H2,1-2H3.
What are the key properties of [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone?
[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone has a molecular weight of 336.40 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone is sourced from PubChem (CID 136564559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).