N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide

C17H23N7O4S — CID 66972271

IUPACN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide
SMILESCOCc1nnc(NC(=O)c2cc(N3CCOCC3)nc(N3CCOCC3)n2)s1
InChIInChI=1S/C17H23N7O4S/c1-26-11-14-21-22-17(29-14)20-15(25)12-10-13(23-2-6-27-7-3-23)19-16(18-12)24-4-8-28-9-5-24/h10H,2-9,11H2,1H3,(H,20,22,25)
InChIKeyLXUFZTUODHPBAO-UHFFFAOYSA-N
MW421.48 g/mol
LogP0.40
Rot. Bonds6

About N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 66972271) has the molecular formula C17H23N7O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide
PubChem CID66972271
Molecular FormulaC17H23N7O4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide
SMILESCOCc1nnc(NC(=O)c2cc(N3CCOCC3)nc(N3CCOCC3)n2)s1
InChIInChI=1S/C17H23N7O4S/c1-26-11-14-21-22-17(29-14)20-15(25)12-10-13(23-2-6-27-7-3-23)19-16(18-12)24-4-8-28-9-5-24/h10H,2-9,11H2,1H3,(H,20,22,25)
InChIKeyLXUFZTUODHPBAO-UHFFFAOYSA-N
XLogP0.40
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide?
The IUPAC name of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide (CID 66972271) is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide is COCc1nnc(NC(=O)c2cc(N3CCOCC3)nc(N3CCOCC3)n2)s1.
What is the InChIKey of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide?
The InChIKey is LXUFZTUODHPBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O4S/c1-26-11-14-21-22-17(29-14)20-15(25)12-10-13(23-2-6-27-7-3-23)19-16(18-12)24-4-8-28-9-5-24/h10H,2-9,11H2,1H3,(H,20,22,25).
What are the key properties of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide?
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimorpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 66972271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).