2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone

C21H22N6O2 — CID 136791706

IUPAC2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESNC1=N[C@H](c2ccccc2OCC(=O)N2CCCC2)n2c(nc3ccccc32)N1
InChIInChI=1S/C21H22N6O2/c22-20-24-19(27-16-9-3-2-8-15(16)23-21(27)25-20)14-7-1-4-10-17(14)29-13-18(28)26-11-5-6-12-26/h1-4,7-10,19H,5-6,11-13H2,(H3,22,23,24,25)/t19-/m0/s1
InChIKeyHNLQMBWWQUAFFV-IBGZPJMESA-N
MW390.45 g/mol
LogP2.32
Rot. Bonds4

About 2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 136791706) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID136791706
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESNC1=N[C@H](c2ccccc2OCC(=O)N2CCCC2)n2c(nc3ccccc32)N1
InChIInChI=1S/C21H22N6O2/c22-20-24-19(27-16-9-3-2-8-15(16)23-21(27)25-20)14-7-1-4-10-17(14)29-13-18(28)26-11-5-6-12-26/h1-4,7-10,19H,5-6,11-13H2,(H3,22,23,24,25)/t19-/m0/s1
InChIKeyHNLQMBWWQUAFFV-IBGZPJMESA-N
XLogP2.32
TPSA97.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

(4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136890617
4-(2-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3270126
(4S)-4-(2-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 941141
(4R)-4-(2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136683267
4-(8-methoxynaphthalen-1-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 4979744
4-(3-ethoxy-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135680691
2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetic acid
CID 1492457
2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol
CID 135799493
2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetate
CID 135831083
2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol
CID 135637404
(4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136890551
(4R)-4-(4-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136911305

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 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) is 2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone is NC1=N[C@H](c2ccccc2OCC(=O)N2CCCC2)n2c(nc3ccccc32)N1.
What is the InChIKey of 2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is HNLQMBWWQUAFFV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N6O2/c22-20-24-19(27-16-9-3-2-8-15(16)23-21(27)25-20)14-7-1-4-10-17(14)29-13-18(28)26-11-5-6-12-26/h1-4,7-10,19H,5-6,11-13H2,(H3,22,23,24,25)/t19-/m0/s1.
What are the key properties of 2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 390.45 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 136791706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).