(4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C16H13F2N5O — CID 136732436

IUPAC(4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=N[C@H](c2ccccc2OC(F)F)n2c(nc3ccccc32)N1
InChIInChI=1S/C16H13F2N5O/c17-14(18)24-12-8-4-1-5-9(12)13-21-15(19)22-16-20-10-6-2-3-7-11(10)23(13)16/h1-8,13-14H,(H3,19,20,21,22)/t13-/m0/s1
InChIKeyUISOLCMBCIELPJ-ZDUSSCGKSA-N
MW329.31 g/mol
LogP2.92
Rot. Bonds3

About (4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

(4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 136732436) has the molecular formula C16H13F2N5O and a molecular weight of 329.31 g/mol. Its IUPAC name is (4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID136732436
Molecular FormulaC16H13F2N5O
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name(4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=N[C@H](c2ccccc2OC(F)F)n2c(nc3ccccc32)N1
InChIInChI=1S/C16H13F2N5O/c17-14(18)24-12-8-4-1-5-9(12)13-21-15(19)22-16-20-10-6-2-3-7-11(10)23(13)16/h1-8,13-14H,(H3,19,20,21,22)/t13-/m0/s1
InChIKeyUISOLCMBCIELPJ-ZDUSSCGKSA-N
XLogP2.92
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3270126
(4R)-4-(2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136683267
(4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136890617
(4S)-4-(2-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 941141
4-(8-methoxynaphthalen-1-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 4979744
4-(5-chloro-2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135629392
4-(4-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3865888
2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 136791706
4-(2-pyrrolidin-1-ylphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135812562
(4R)-4-(4-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 901239
4-(3-ethoxy-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135680691
(4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136732415

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of (4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 136732436) is (4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for (4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for (4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is NC1=N[C@H](c2ccccc2OC(F)F)n2c(nc3ccccc32)N1.
What is the InChIKey of (4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is UISOLCMBCIELPJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13F2N5O/c17-14(18)24-12-8-4-1-5-9(12)13-21-15(19)22-16-20-10-6-2-3-7-11(10)23(13)16/h1-8,13-14H,(H3,19,20,21,22)/t13-/m0/s1.
What are the key properties of (4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
(4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 329.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 136732436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).