(2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile

C21H19N5O2 — CID 135930034

IUPAC(2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESC[C@H](Cc1ccc2c(c1)OCO2)[C@@H]1Nc2nc3ccccc3n2C(N)=C1C#N
InChIInChI=1S/C21H19N5O2/c1-12(8-13-6-7-17-18(9-13)28-11-27-17)19-14(10-22)20(23)26-16-5-3-2-4-15(16)24-21(26)25-19/h2-7,9,12,19H,8,11,23H2,1H3,(H,24,25)/t12-,19+/m1/s1
InChIKeyIPRJRBKTYBATJO-BLVKFPJESA-N
MW373.42 g/mol
LogP3.09
Rot. Bonds3

About (2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile

(2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile (PubChem CID 135930034) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile.

Molecular Properties

Compound Name(2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
PubChem CID135930034
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name(2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESC[C@H](Cc1ccc2c(c1)OCO2)[C@@H]1Nc2nc3ccccc3n2C(N)=C1C#N
InChIInChI=1S/C21H19N5O2/c1-12(8-13-6-7-17-18(9-13)28-11-27-17)19-14(10-22)20(23)26-16-5-3-2-4-15(16)24-21(26)25-19/h2-7,9,12,19H,8,11,23H2,1H3,(H,24,25)/t12-,19+/m1/s1
InChIKeyIPRJRBKTYBATJO-BLVKFPJESA-N
XLogP3.09
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-2-(2-bromophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135646740
(4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 51603576
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine
CID 69401308
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile
CID 121107553
1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile
CID 122214067
2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine
CID 99953756
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
The IUPAC name of (2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile (CID 135930034) is (2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile.
What is the SMILES notation for (2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
The canonical SMILES for (2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile is C[C@H](Cc1ccc2c(c1)OCO2)[C@@H]1Nc2nc3ccccc3n2C(N)=C1C#N.
What is the InChIKey of (2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
The InChIKey is IPRJRBKTYBATJO-BLVKFPJESA-N. The full InChI is InChI=1S/C21H19N5O2/c1-12(8-13-6-7-17-18(9-13)28-11-27-17)19-14(10-22)20(23)26-16-5-3-2-4-15(16)24-21(26)25-19/h2-7,9,12,19H,8,11,23H2,1H3,(H,24,25)/t12-,19+/m1/s1.
What are the key properties of (2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
(2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile has a molecular weight of 373.42 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile is sourced from PubChem (CID 135930034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).