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

C16H19N5O2 — CID 138516142

IUPAC4-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
SMILESCNc1cc(Nc2ccc3c(c2)OC[C@H]2COCCN32)ncn1
InChIInChI=1S/C16H19N5O2/c1-17-15-7-16(19-10-18-15)20-11-2-3-13-14(6-11)23-9-12-8-22-5-4-21(12)13/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H2,17,18,19,20)/t12-/m1/s1
InChIKeyLHLNYGUCIWAASU-GFCCVEGCSA-N
MW313.36 g/mol
LogP1.86
Rot. Bonds3

About 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

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 (PubChem CID 138516142) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID138516142
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name4-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
SMILESCNc1cc(Nc2ccc3c(c2)OC[C@H]2COCCN32)ncn1
InChIInChI=1S/C16H19N5O2/c1-17-15-7-16(19-10-18-15)20-11-2-3-13-14(6-11)23-9-12-8-22-5-4-21(12)13/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H2,17,18,19,20)/t12-/m1/s1
InChIKeyLHLNYGUCIWAASU-GFCCVEGCSA-N
XLogP1.86
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1cc(Nc2ccc3c(c2)OC[C@H]2COCCN32)ncn1.
What is the InChIKey of 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?
The InChIKey is LHLNYGUCIWAASU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-17-15-7-16(19-10-18-15)20-11-2-3-13-14(6-11)23-9-12-8-22-5-4-21(12)13/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H2,17,18,19,20)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 313.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138516142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).