1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

C18H27N7O2 — CID 70772632

IUPAC1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1nc2nc(CN3CCN(C)C4(CCC(=O)N(C)CC4)C3)cc(=O)n2[nH]1
InChIInChI=1S/C18H27N7O2/c1-13-19-17-20-14(10-16(27)25(17)21-13)11-24-9-8-23(3)18(12-24)5-4-15(26)22(2)7-6-18/h10H,4-9,11-12H2,1-3H3,(H,19,20,21)
InChIKeyPVXQGEUQPYGJIK-UHFFFAOYSA-N
MW373.46 g/mol
LogP-0.15
Rot. Bonds2

About 1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 70772632) has the molecular formula C18H27N7O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID70772632
Molecular FormulaC18H27N7O2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Name1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1nc2nc(CN3CCN(C)C4(CCC(=O)N(C)CC4)C3)cc(=O)n2[nH]1
InChIInChI=1S/C18H27N7O2/c1-13-19-17-20-14(10-16(27)25(17)21-13)11-24-9-8-23(3)18(12-24)5-4-15(26)22(2)7-6-18/h10H,4-9,11-12H2,1-3H3,(H,19,20,21)
InChIKeyPVXQGEUQPYGJIK-UHFFFAOYSA-N
XLogP-0.15
TPSA89.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 70772632) is 1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is Cc1nc2nc(CN3CCN(C)C4(CCC(=O)N(C)CC4)C3)cc(=O)n2[nH]1.
What is the InChIKey of 1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is PVXQGEUQPYGJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2/c1-13-19-17-20-14(10-16(27)25(17)21-13)11-24-9-8-23(3)18(12-24)5-4-15(26)22(2)7-6-18/h10H,4-9,11-12H2,1-3H3,(H,19,20,21).
What are the key properties of 1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 373.46 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 70772632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).