(6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C16H25N5O3 — CID 97207038

IUPAC(6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCOc1cc(N2CCN(C)[C@@]3(CCNC(=O)CC3)C2)nc(OC)n1
InChIInChI=1S/C16H25N5O3/c1-20-8-9-21(11-16(20)5-4-13(22)17-7-6-16)12-10-14(23-2)19-15(18-12)24-3/h10H,4-9,11H2,1-3H3,(H,17,22)/t16-/m0/s1
InChIKeyIYQGADCQBBLKSF-INIZCTEOSA-N
MW335.41 g/mol
LogP0.28
Rot. Bonds3

About (6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97207038) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is (6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97207038
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name(6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCOc1cc(N2CCN(C)[C@@]3(CCNC(=O)CC3)C2)nc(OC)n1
InChIInChI=1S/C16H25N5O3/c1-20-8-9-21(11-16(20)5-4-13(22)17-7-6-16)12-10-14(23-2)19-15(18-12)24-3/h10H,4-9,11H2,1-3H3,(H,17,22)/t16-/m0/s1
InChIKeyIYQGADCQBBLKSF-INIZCTEOSA-N
XLogP0.28
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97207038) is (6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is COc1cc(N2CCN(C)[C@@]3(CCNC(=O)CC3)C2)nc(OC)n1.
What is the InChIKey of (6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is IYQGADCQBBLKSF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-20-8-9-21(11-16(20)5-4-13(22)17-7-6-16)12-10-14(23-2)19-15(18-12)24-3/h10H,4-9,11H2,1-3H3,(H,17,22)/t16-/m0/s1.
What are the key properties of (6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 335.41 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97207038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).