(2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol

C19H21ClN4O — CID 8003394

IUPAC(2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CN(Cc2cccc(Cl)c2)Cn2c1nc1ccccc12
InChIInChI=1S/C19H21ClN4O/c1-14(25)10-23-12-22(11-15-5-4-6-16(20)9-15)13-24-18-8-3-2-7-17(18)21-19(23)24/h2-9,14,25H,10-13H2,1H3/t14-/m0/s1
InChIKeyLUILHNMDUKDTSG-AWEZNQCLSA-N
MW356.86 g/mol
LogP3.31
Rot. Bonds4

About (2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol

(2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol (PubChem CID 8003394) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is (2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol
PubChem CID8003394
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name(2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CN(Cc2cccc(Cl)c2)Cn2c1nc1ccccc12
InChIInChI=1S/C19H21ClN4O/c1-14(25)10-23-12-22(11-15-5-4-6-16(20)9-15)13-24-18-8-3-2-7-17(18)21-19(23)24/h2-9,14,25H,10-13H2,1H3/t14-/m0/s1
InChIKeyLUILHNMDUKDTSG-AWEZNQCLSA-N
XLogP3.31
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol (CID 8003394) is (2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol is C[C@H](O)CN1CN(Cc2cccc(Cl)c2)Cn2c1nc1ccccc12.
What is the InChIKey of (2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol?
The InChIKey is LUILHNMDUKDTSG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-14(25)10-23-12-22(11-15-5-4-6-16(20)9-15)13-24-18-8-3-2-7-17(18)21-19(23)24/h2-9,14,25H,10-13H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol?
(2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol has a molecular weight of 356.86 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 8003394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).