1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone

C19H32N6O2 — CID 56742827

IUPAC1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone
SMILESCCNc1ncc(CN2CCN(C)C3(CCN(C(=O)COC)CC3)C2)cn1
InChIInChI=1S/C19H32N6O2/c1-4-20-18-21-11-16(12-22-18)13-24-10-9-23(2)19(15-24)5-7-25(8-6-19)17(26)14-27-3/h11-12H,4-10,13-15H2,1-3H3,(H,20,21,22)
InChIKeyNINJYHVHRXVULH-UHFFFAOYSA-N
MW376.51 g/mol
LogP0.66
Rot. Bonds6

About 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone

1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone (PubChem CID 56742827) has the molecular formula C19H32N6O2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone
PubChem CID56742827
Molecular FormulaC19H32N6O2
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Name1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone
SMILESCCNc1ncc(CN2CCN(C)C3(CCN(C(=O)COC)CC3)C2)cn1
InChIInChI=1S/C19H32N6O2/c1-4-20-18-21-11-16(12-22-18)13-24-10-9-23(2)19(15-24)5-7-25(8-6-19)17(26)14-27-3/h11-12H,4-10,13-15H2,1-3H3,(H,20,21,22)
InChIKeyNINJYHVHRXVULH-UHFFFAOYSA-N
XLogP0.66
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone (CID 56742827) is 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone is CCNc1ncc(CN2CCN(C)C3(CCN(C(=O)COC)CC3)C2)cn1.
What is the InChIKey of 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone?
The InChIKey is NINJYHVHRXVULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O2/c1-4-20-18-21-11-16(12-22-18)13-24-10-9-23(2)19(15-24)5-7-25(8-6-19)17(26)14-27-3/h11-12H,4-10,13-15H2,1-3H3,(H,20,21,22).
What are the key properties of 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone?
1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone has a molecular weight of 376.51 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone is sourced from PubChem (CID 56742827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).