(1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one

C19H20N5O+ — CID 7646197

IUPAC(1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one
SMILESCC(C)c1ccc([C@@H]2N=C(N)Nc3[nH]c(=O)c4ccccc4[n+]32)cc1
InChIInChI=1S/C19H19N5O/c1-11(2)12-7-9-13(10-8-12)16-21-18(20)23-19-22-17(25)14-5-3-4-6-15(14)24(16)19/h3-11,16H,1-2H3,(H3,20,21,22,23,25)/p+1/t16-/m1/s1
InChIKeyKMJPPKARCCNADU-MRXNPFEDSA-O
MW334.40 g/mol
LogP2.23
Rot. Bonds2

About (1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one

(1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one (PubChem CID 7646197) has the molecular formula C19H20N5O+ and a molecular weight of 334.40 g/mol. Its IUPAC name is (1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one.

Molecular Properties

Compound Name(1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one
PubChem CID7646197
Molecular FormulaC19H20N5O+
Molecular Weight334.40 g/mol
Exact Mass334.17
IUPAC Name(1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one
SMILESCC(C)c1ccc([C@@H]2N=C(N)Nc3[nH]c(=O)c4ccccc4[n+]32)cc1
InChIInChI=1S/C19H19N5O/c1-11(2)12-7-9-13(10-8-12)16-21-18(20)23-19-22-17(25)14-5-3-4-6-15(14)24(16)19/h3-11,16H,1-2H3,(H3,20,21,22,23,25)/p+1/t16-/m1/s1
InChIKeyKMJPPKARCCNADU-MRXNPFEDSA-O
XLogP2.23
TPSA87.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one with MolForge

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Related Compounds

(4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
CID 6956301
2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol
CID 7304704
(4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
CID 7341679
3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione
CID 21106573
4-(4-propan-2-ylphenyl)pyrazole-3,5-dione
CID 162468857
(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 34364364
2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2849205
2-[(1R)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751381
2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751377
(5R)-2-benzylsulfanyl-8,8-dimethyl-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136718188
9-(4-propan-2-ylphenyl)-9H-fluorene
CID 123721477
2-[(Z)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-3H-quinazolin-4-one
CID 135789519

Frequently Asked Questions

What is the IUPAC name of (1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one?
The IUPAC name of (1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one (CID 7646197) is (1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one.
What is the SMILES notation for (1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one?
The canonical SMILES for (1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one is CC(C)c1ccc([C@@H]2N=C(N)Nc3[nH]c(=O)c4ccccc4[n+]32)cc1.
What is the InChIKey of (1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one?
The InChIKey is KMJPPKARCCNADU-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H19N5O/c1-11(2)12-7-9-13(10-8-12)16-21-18(20)23-19-22-17(25)14-5-3-4-6-15(14)24(16)19/h3-11,16H,1-2H3,(H3,20,21,22,23,25)/p+1/t16-/m1/s1.
What are the key properties of (1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one?
(1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one has a molecular weight of 334.40 g/mol, XLogP of 2.23, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one is sourced from PubChem (CID 7646197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).