4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide

C17H20N6O3S — CID 129091259

IUPAC4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide
SMILESCC(NC(=O)c1cc(C(=O)NC2CCNCC2)ncn1)c1ncc(C=O)s1
InChIInChI=1S/C17H20N6O3S/c1-10(17-19-7-12(8-24)27-17)22-15(25)13-6-14(21-9-20-13)16(26)23-11-2-4-18-5-3-11/h6-11,18H,2-5H2,1H3,(H,22,25)(H,23,26)
InChIKeyQIFQCXCAIUEXCX-UHFFFAOYSA-N
MW388.45 g/mol
LogP0.72
Rot. Bonds6

About 4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide

4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide (PubChem CID 129091259) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide
PubChem CID129091259
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide
SMILESCC(NC(=O)c1cc(C(=O)NC2CCNCC2)ncn1)c1ncc(C=O)s1
InChIInChI=1S/C17H20N6O3S/c1-10(17-19-7-12(8-24)27-17)22-15(25)13-6-14(21-9-20-13)16(26)23-11-2-4-18-5-3-11/h6-11,18H,2-5H2,1H3,(H,22,25)(H,23,26)
InChIKeyQIFQCXCAIUEXCX-UHFFFAOYSA-N
XLogP0.72
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide (CID 129091259) is 4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide is CC(NC(=O)c1cc(C(=O)NC2CCNCC2)ncn1)c1ncc(C=O)s1.
What is the InChIKey of 4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide?
The InChIKey is QIFQCXCAIUEXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-10(17-19-7-12(8-24)27-17)22-15(25)13-6-14(21-9-20-13)16(26)23-11-2-4-18-5-3-11/h6-11,18H,2-5H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide?
4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide has a molecular weight of 388.45 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 129091259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).