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

C16H20FN5O — CID 58590472

IUPAC2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc2c(c1C)OCC[C@H]2Nc1nc(N)nc([C@@H](C)F)n1
InChIInChI=1S/C16H20FN5O/c1-8-4-5-11-12(6-7-23-13(11)9(8)2)19-16-21-14(10(3)17)20-15(18)22-16/h4-5,10,12H,6-7H2,1-3H3,(H3,18,19,20,21,22)/t10-,12-/m1/s1
InChIKeyKDLDOSBKSFGNTF-ZYHUDNBSSA-N
MW317.37 g/mol
LogP3.04
Rot. Bonds3

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

2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 58590472) has the molecular formula C16H20FN5O and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine
PubChem CID58590472
Molecular FormulaC16H20FN5O
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC Name2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc2c(c1C)OCC[C@H]2Nc1nc(N)nc([C@@H](C)F)n1
InChIInChI=1S/C16H20FN5O/c1-8-4-5-11-12(6-7-23-13(11)9(8)2)19-16-21-14(10(3)17)20-15(18)22-16/h4-5,10,12H,6-7H2,1-3H3,(H3,18,19,20,21,22)/t10-,12-/m1/s1
InChIKeyKDLDOSBKSFGNTF-ZYHUDNBSSA-N
XLogP3.04
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(1R)-1-fluoroethyl]-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-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine (CID 58590472) is 2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-[(1R)-1-fluoroethyl]-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-[(1R)-1-fluoroethyl]-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-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine is Cc1ccc2c(c1C)OCC[C@H]2Nc1nc(N)nc([C@@H](C)F)n1.
What is the InChIKey of 2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is KDLDOSBKSFGNTF-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H20FN5O/c1-8-4-5-11-12(6-7-23-13(11)9(8)2)19-16-21-14(10(3)17)20-15(18)22-16/h4-5,10,12H,6-7H2,1-3H3,(H3,18,19,20,21,22)/t10-,12-/m1/s1.
What are the key properties of 2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine?
2-N-[(4R)-7,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 317.37 g/mol, XLogP of 3.04, 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-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58590472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).