2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine

C17H22FN5O — CID 58590494

IUPAC2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc2c(c1C)OCC[C@H]2Nc1nc(N)nc(C(C)(C)F)n1
InChIInChI=1S/C17H22FN5O/c1-9-5-6-11-12(7-8-24-13(11)10(9)2)20-16-22-14(17(3,4)18)21-15(19)23-16/h5-6,12H,7-8H2,1-4H3,(H3,19,20,21,22,23)/t12-/m1/s1
InChIKeyAVXMNBKONPAEIC-GFCCVEGCSA-N
MW331.40 g/mol
LogP3.21
Rot. Bonds3

About 2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine

2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 58590494) has the molecular formula C17H22FN5O and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
PubChem CID58590494
Molecular FormulaC17H22FN5O
Molecular Weight331.40 g/mol
Exact Mass331.18
IUPAC Name2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc2c(c1C)OCC[C@H]2Nc1nc(N)nc(C(C)(C)F)n1
InChIInChI=1S/C17H22FN5O/c1-9-5-6-11-12(7-8-24-13(11)10(9)2)20-16-22-14(17(3,4)18)21-15(19)23-16/h5-6,12H,7-8H2,1-4H3,(H3,19,20,21,22,23)/t12-/m1/s1
InChIKeyAVXMNBKONPAEIC-GFCCVEGCSA-N
XLogP3.21
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine (CID 58590494) is 2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine is Cc1ccc2c(c1C)OCC[C@H]2Nc1nc(N)nc(C(C)(C)F)n1.
What is the InChIKey of 2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is AVXMNBKONPAEIC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-9-5-6-11-12(7-8-24-13(11)10(9)2)20-16-22-14(17(3,4)18)21-15(19)23-16/h5-6,12H,7-8H2,1-4H3,(H3,19,20,21,22,23)/t12-/m1/s1.
What are the key properties of 2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?
2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 331.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58590494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).