1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone

C18H22N6O2 — CID 138515980

IUPAC1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone
SMILESCNc1cc(Nc2ccc3c(c2)OC[C@H]2CN(C(C)=O)CCN32)ncn1
InChIInChI=1S/C18H22N6O2/c1-12(25)23-5-6-24-14(9-23)10-26-16-7-13(3-4-15(16)24)22-18-8-17(19-2)20-11-21-18/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3,(H2,19,20,21,22)/t14-/m1/s1
InChIKeyJFXTXFZEHYGSSL-CQSZACIVSA-N
MW354.41 g/mol
LogP1.69
Rot. Bonds3

About 1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone

1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone (PubChem CID 138515980) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone
PubChem CID138515980
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone
SMILESCNc1cc(Nc2ccc3c(c2)OC[C@H]2CN(C(C)=O)CCN32)ncn1
InChIInChI=1S/C18H22N6O2/c1-12(25)23-5-6-24-14(9-23)10-26-16-7-13(3-4-15(16)24)22-18-8-17(19-2)20-11-21-18/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3,(H2,19,20,21,22)/t14-/m1/s1
InChIKeyJFXTXFZEHYGSSL-CQSZACIVSA-N
XLogP1.69
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone with MolForge

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Related Compounds

4-N-[(4aR)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-yl]-6-N-methylpyrimidine-4,6-diamine
CID 138516142
N-[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]acetamide
CID 138516016
1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea
CID 138516017
1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858519
N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide
CID 159438659
N-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 139576149
4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 95841407
1-[3-[(4aS)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]azetidin-1-yl]prop-2-en-1-one
CID 164771626
(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane
CID 159710475
1-[4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858450
1-[4-[2-[2-[[6-(methylamino)pyrimidin-4-yl]amino]-4-pyridinyl]ethyl]piperidin-1-yl]ethanone
CID 125000717

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone?
The IUPAC name of 1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone (CID 138515980) is 1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone.
What is the SMILES notation for 1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone?
The canonical SMILES for 1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone is CNc1cc(Nc2ccc3c(c2)OC[C@H]2CN(C(C)=O)CCN32)ncn1.
What is the InChIKey of 1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone?
The InChIKey is JFXTXFZEHYGSSL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-12(25)23-5-6-24-14(9-23)10-26-16-7-13(3-4-15(16)24)22-18-8-17(19-2)20-11-21-18/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3,(H2,19,20,21,22)/t14-/m1/s1.
What are the key properties of 1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone?
1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone has a molecular weight of 354.41 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone is sourced from PubChem (CID 138515980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).