1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one

C26H36ClN5O3 — CID 110075021

IUPAC1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one
SMILESCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCn2c(C)cc(C)nc2=O)Cc2ccc(Cl)cc21
InChIInChI=1S/C26H36ClN5O3/c1-18(2)29-10-6-11-32(21(5)33)24-16-23(27)8-7-22(24)17-30(14-13-29)25(34)9-12-31-20(4)15-19(3)28-26(31)35/h7-8,15-16,18H,6,9-14,17H2,1-5H3
InChIKeyFSNXPYJKNGLCMZ-UHFFFAOYSA-N
MW502.06 g/mol
LogP3.40
Rot. Bonds4

About 1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one

1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 110075021) has the molecular formula C26H36ClN5O3 and a molecular weight of 502.06 g/mol. Its IUPAC name is 1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one
PubChem CID110075021
Molecular FormulaC26H36ClN5O3
Molecular Weight502.06 g/mol
Exact Mass501.25
IUPAC Name1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one
SMILESCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCn2c(C)cc(C)nc2=O)Cc2ccc(Cl)cc21
InChIInChI=1S/C26H36ClN5O3/c1-18(2)29-10-6-11-32(21(5)33)24-16-23(27)8-7-22(24)17-30(14-13-29)25(34)9-12-31-20(4)15-19(3)28-26(31)35/h7-8,15-16,18H,6,9-14,17H2,1-5H3
InChIKeyFSNXPYJKNGLCMZ-UHFFFAOYSA-N
XLogP3.40
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.06
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
CID 133072912
1-[3-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-4,6-dimethylpyrimidin-2-one
CID 133070864
1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 133072832
1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone
CID 110075120
1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133071717
1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133071651
N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110065548
1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone
CID 133071613
1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone
CID 133073682
N-(1-acetyl-2,3-dihydroindol-5-yl)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanamide
CID 46971413
1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one
CID 133066256
1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(2-methylimidazol-1-yl)propan-1-one
CID 110073539

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one (CID 110075021) is 1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one is CC(=O)N1CCCN(C(C)C)CCN(C(=O)CCn2c(C)cc(C)nc2=O)Cc2ccc(Cl)cc21.
What is the InChIKey of 1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is FSNXPYJKNGLCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN5O3/c1-18(2)29-10-6-11-32(21(5)33)24-16-23(27)8-7-22(24)17-30(14-13-29)25(34)9-12-31-20(4)15-19(3)28-26(31)35/h7-8,15-16,18H,6,9-14,17H2,1-5H3.
What are the key properties of 1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one?
1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 502.06 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 110075021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).