1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one

C22H28N6O — CID 69417420

IUPAC1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ncc(N)cn1)C(=O)N(C(C)C)N=C2C1CCCCC1
InChIInChI=1S/C22H28N6O/c1-14(2)28-22(29)27(21-24-12-17(23)13-25-21)19-11-15(3)9-10-18(19)20(26-28)16-7-5-4-6-8-16/h9-14,16H,4-8,23H2,1-3H3
InChIKeySLUMOVNSCOXDAL-UHFFFAOYSA-N
MW392.51 g/mol
LogP4.63
Rot. Bonds3

About 1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one

1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one (PubChem CID 69417420) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one
PubChem CID69417420
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ncc(N)cn1)C(=O)N(C(C)C)N=C2C1CCCCC1
InChIInChI=1S/C22H28N6O/c1-14(2)28-22(29)27(21-24-12-17(23)13-25-21)19-11-15(3)9-10-18(19)20(26-28)16-7-5-4-6-8-16/h9-14,16H,4-8,23H2,1-3H3
InChIKeySLUMOVNSCOXDAL-UHFFFAOYSA-N
XLogP4.63
TPSA87.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one
CID 69413078
5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid
CID 69420580
5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one
CID 16750145
5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one
CID 91501936
3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
CID 23625631
4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile
CID 69414516
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one
CID 91499851
1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 69425066
5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 69415241
5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one
CID 90766629
1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one
CID 155526572
5-cyclohexyl-1-[4-[1-(1H-imidazol-2-ylmethoxy)-2,2,2-triphenylethyl]phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 69405223

Frequently Asked Questions

What is the IUPAC name of 1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one?
The IUPAC name of 1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one (CID 69417420) is 1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ncc(N)cn1)C(=O)N(C(C)C)N=C2C1CCCCC1.
What is the InChIKey of 1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one?
The InChIKey is SLUMOVNSCOXDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-14(2)28-22(29)27(21-24-12-17(23)13-25-21)19-11-15(3)9-10-18(19)20(26-28)16-7-5-4-6-8-16/h9-14,16H,4-8,23H2,1-3H3.
What are the key properties of 1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one?
1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one has a molecular weight of 392.51 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 69417420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).