1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione

C19H26N6O3 — CID 72889793

IUPAC1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
SMILESCn1c(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H26N6O3/c1-22-14(12-16(26)23(2)19(22)28)18(27)24-10-7-13(8-11-24)17-21-20-15-6-4-3-5-9-25(15)17/h12-13H,3-11H2,1-2H3
InChIKeyAQTLNAHJNPBZFC-UHFFFAOYSA-N
MW386.46 g/mol
LogP0.42
Rot. Bonds2

About 1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione

1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione (PubChem CID 72889793) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
PubChem CID72889793
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
SMILESCn1c(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H26N6O3/c1-22-14(12-16(26)23(2)19(22)28)18(27)24-10-7-13(8-11-24)17-21-20-15-6-4-3-5-9-25(15)17/h12-13H,3-11H2,1-2H3
InChIKeyAQTLNAHJNPBZFC-UHFFFAOYSA-N
XLogP0.42
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one
CID 162626095
6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 72935265
5,6-dimethyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70711804
[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 92594074
(4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 92595107
(1-methylpyrazolo[4,5-b]pyridin-6-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 157013026
(3-methyl-1-propylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 72921188
[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 56817989
6-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 95230623
2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 70786368
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 50970821
6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 154842053

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione (CID 72889793) is 1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione is Cn1c(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione?
The InChIKey is AQTLNAHJNPBZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-22-14(12-16(26)23(2)19(22)28)18(27)24-10-7-13(8-11-24)17-21-20-15-6-4-3-5-9-25(15)17/h12-13H,3-11H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione has a molecular weight of 386.46 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione is sourced from PubChem (CID 72889793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).