N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide

C16H24N4O3S — CID 135109301

IUPACN-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)N[C@]2(C)CCOC3(CCNCC3)[C@H]2O)cn1
InChIInChI=1S/C16H24N4O3S/c1-15(20-12(21)11-9-18-14(24-2)19-10-11)5-8-23-16(13(15)22)3-6-17-7-4-16/h9-10,13,17,22H,3-8H2,1-2H3,(H,20,21)/t13-,15+/m0/s1
InChIKeyZLPGYUBREBXURA-DZGCQCFKSA-N
MW352.46 g/mol
LogP0.59
Rot. Bonds3

About N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide

N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 135109301) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID135109301
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC NameN-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)N[C@]2(C)CCOC3(CCNCC3)[C@H]2O)cn1
InChIInChI=1S/C16H24N4O3S/c1-15(20-12(21)11-9-18-14(24-2)19-10-11)5-8-23-16(13(15)22)3-6-17-7-4-16/h9-10,13,17,22H,3-8H2,1-2H3,(H,20,21)/t13-,15+/m0/s1
InChIKeyZLPGYUBREBXURA-DZGCQCFKSA-N
XLogP0.59
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide (CID 135109301) is N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide is CSc1ncc(C(=O)N[C@]2(C)CCOC3(CCNCC3)[C@H]2O)cn1.
What is the InChIKey of N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is ZLPGYUBREBXURA-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-15(20-12(21)11-9-18-14(24-2)19-10-11)5-8-23-16(13(15)22)3-6-17-7-4-16/h9-10,13,17,22H,3-8H2,1-2H3,(H,20,21)/t13-,15+/m0/s1.
What are the key properties of N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 135109301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).