2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol

C17H20N4O2 — CID 137027897

IUPAC2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(N2C[C@@H]3NCCO[C@H]3C2)nc(-c2ccccc2O)n1
InChIInChI=1S/C17H20N4O2/c1-11-8-16(21-9-13-15(10-21)23-7-6-18-13)20-17(19-11)12-4-2-3-5-14(12)22/h2-5,8,13,15,18,22H,6-7,9-10H2,1H3/t13-,15-/m0/s1
InChIKeyWIEPRARUIVSTCS-ZFWWWQNUSA-N
MW312.37 g/mol
LogP1.33
Rot. Bonds2

About 2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol

2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol (PubChem CID 137027897) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol
PubChem CID137027897
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(N2C[C@@H]3NCCO[C@H]3C2)nc(-c2ccccc2O)n1
InChIInChI=1S/C17H20N4O2/c1-11-8-16(21-9-13-15(10-21)23-7-6-18-13)20-17(19-11)12-4-2-3-5-14(12)22/h2-5,8,13,15,18,22H,6-7,9-10H2,1H3/t13-,15-/m0/s1
InChIKeyWIEPRARUIVSTCS-ZFWWWQNUSA-N
XLogP1.33
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol with MolForge

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Related Compounds

2-[4-methyl-6-[(2R)-2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]phenol
CID 136858370
2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol
CID 137030213
2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol
CID 137344834
2-[4-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-6-methylpyrimidin-2-yl]phenol
CID 136831902
2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol
CID 136831945
methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate
CID 136699242
2-[4-methyl-6-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]pyrimidin-2-yl]phenol
CID 137314021
2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol
CID 135849006
4-(6-methyl-2-phenylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 56867245
2-(2-chlorophenyl)-4-methyl-6-piperazin-1-ylpyrimidine
CID 82169345
4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide
CID 137253254
5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 157018603

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol (CID 137027897) is 2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol is Cc1cc(N2C[C@@H]3NCCO[C@H]3C2)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol?
The InChIKey is WIEPRARUIVSTCS-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-8-16(21-9-13-15(10-21)23-7-6-18-13)20-17(19-11)12-4-2-3-5-14(12)22/h2-5,8,13,15,18,22H,6-7,9-10H2,1H3/t13-,15-/m0/s1.
What are the key properties of 2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol?
2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol has a molecular weight of 312.37 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol is sourced from PubChem (CID 137027897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).