N-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide

C14H22FN5O — CID 57107252

IUPACN-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide
SMILESC[C@H](Nc1nc(NC=O)nc([C@@H](C)F)n1)C1CCCCC1
InChIInChI=1S/C14H22FN5O/c1-9(15)12-18-13(16-8-21)20-14(19-12)17-10(2)11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3,(H2,16,17,18,19,20,21)/t9-,10+/m1/s1
InChIKeyYXMPJCABUWFLSE-ZJUUUORDSA-N
MW295.36 g/mol
LogP2.85
Rot. Bonds6

About N-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide

N-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide (PubChem CID 57107252) has the molecular formula C14H22FN5O and a molecular weight of 295.36 g/mol. Its IUPAC name is N-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide.

Molecular Properties

Compound NameN-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide
PubChem CID57107252
Molecular FormulaC14H22FN5O
Molecular Weight295.36 g/mol
Exact Mass295.18
IUPAC NameN-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide
SMILESC[C@H](Nc1nc(NC=O)nc([C@@H](C)F)n1)C1CCCCC1
InChIInChI=1S/C14H22FN5O/c1-9(15)12-18-13(16-8-21)20-14(19-12)17-10(2)11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3,(H2,16,17,18,19,20,21)/t9-,10+/m1/s1
InChIKeyYXMPJCABUWFLSE-ZJUUUORDSA-N
XLogP2.85
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide?
The IUPAC name of N-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide (CID 57107252) is N-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide.
What is the SMILES notation for N-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide?
The canonical SMILES for N-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide is C[C@H](Nc1nc(NC=O)nc([C@@H](C)F)n1)C1CCCCC1.
What is the InChIKey of N-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide?
The InChIKey is YXMPJCABUWFLSE-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H22FN5O/c1-9(15)12-18-13(16-8-21)20-14(19-12)17-10(2)11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3,(H2,16,17,18,19,20,21)/t9-,10+/m1/s1.
What are the key properties of N-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide?
N-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide has a molecular weight of 295.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide is sourced from PubChem (CID 57107252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).