2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid

C16H26FN5O5 — CID 155940737

IUPAC2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid
SMILESC[C@H]1CN2C[C@@H](Nc3ncc(F)c(N(C)C)n3)C[C@H]2CO1.O=CO.O=CO
InChIInChI=1S/C14H22FN5O.2CH2O2/c1-9-6-20-7-10(4-11(20)8-21-9)17-14-16-5-12(15)13(18-14)19(2)3;2*2-1-3/h5,9-11H,4,6-8H2,1-3H3,(H,16,17,18);2*1H,(H,2,3)/t9-,10-,11-;;/m0../s1
InChIKeyWSMGYTNTMGDTST-MTGXZCMWSA-N
MW387.41 g/mol
LogP0.36
Rot. Bonds3

About 2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid

2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid (PubChem CID 155940737) has the molecular formula C16H26FN5O5 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid.

Molecular Properties

Compound Name2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid
PubChem CID155940737
Molecular FormulaC16H26FN5O5
Molecular Weight387.41 g/mol
Exact Mass387.19
IUPAC Name2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid
SMILESC[C@H]1CN2C[C@@H](Nc3ncc(F)c(N(C)C)n3)C[C@H]2CO1.O=CO.O=CO
InChIInChI=1S/C14H22FN5O.2CH2O2/c1-9-6-20-7-10(4-11(20)8-21-9)17-14-16-5-12(15)13(18-14)19(2)3;2*2-1-3/h5,9-11H,4,6-8H2,1-3H3,(H,16,17,18);2*1H,(H,2,3)/t9-,10-,11-;;/m0../s1
InChIKeyWSMGYTNTMGDTST-MTGXZCMWSA-N
XLogP0.36
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid?
The IUPAC name of 2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid (CID 155940737) is 2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid.
What is the SMILES notation for 2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid?
The canonical SMILES for 2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid is C[C@H]1CN2C[C@@H](Nc3ncc(F)c(N(C)C)n3)C[C@H]2CO1.O=CO.O=CO.
What is the InChIKey of 2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid?
The InChIKey is WSMGYTNTMGDTST-MTGXZCMWSA-N. The full InChI is InChI=1S/C14H22FN5O.2CH2O2/c1-9-6-20-7-10(4-11(20)8-21-9)17-14-16-5-12(15)13(18-14)19(2)3;2*2-1-3/h5,9-11H,4,6-8H2,1-3H3,(H,16,17,18);2*1H,(H,2,3)/t9-,10-,11-;;/m0../s1.
What are the key properties of 2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid?
2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid has a molecular weight of 387.41 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine;formic acid is sourced from PubChem (CID 155940737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).