6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide

C22H18N8O3 — CID 144765608

IUPAC6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide
SMILESO=C(Nc1ccncc1)c1cc(C(O)Nc2ccncc2)nc(C(=O)Nc2ccncc2)n1
InChIInChI=1S/C22H18N8O3/c31-20(26-14-1-7-23-8-2-14)17-13-18(21(32)27-15-3-9-24-10-4-15)30-19(29-17)22(33)28-16-5-11-25-12-6-16/h1-13,20,31H,(H,23,26)(H,24,27,32)(H,25,28,33)
InChIKeyNXIVSGUZIICGOE-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.27
Rot. Bonds7

About 6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide

6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide (PubChem CID 144765608) has the molecular formula C22H18N8O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide.

Molecular Properties

Compound Name6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide
PubChem CID144765608
Molecular FormulaC22H18N8O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide
SMILESO=C(Nc1ccncc1)c1cc(C(O)Nc2ccncc2)nc(C(=O)Nc2ccncc2)n1
InChIInChI=1S/C22H18N8O3/c31-20(26-14-1-7-23-8-2-14)17-13-18(21(32)27-15-3-9-24-10-4-15)30-19(29-17)22(33)28-16-5-11-25-12-6-16/h1-13,20,31H,(H,23,26)(H,24,27,32)(H,25,28,33)
InChIKeyNXIVSGUZIICGOE-UHFFFAOYSA-N
XLogP2.27
TPSA154.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide?
The IUPAC name of 6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide (CID 144765608) is 6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide.
What is the SMILES notation for 6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide?
The canonical SMILES for 6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide is O=C(Nc1ccncc1)c1cc(C(O)Nc2ccncc2)nc(C(=O)Nc2ccncc2)n1.
What is the InChIKey of 6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide?
The InChIKey is NXIVSGUZIICGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O3/c31-20(26-14-1-7-23-8-2-14)17-13-18(21(32)27-15-3-9-24-10-4-15)30-19(29-17)22(33)28-16-5-11-25-12-6-16/h1-13,20,31H,(H,23,26)(H,24,27,32)(H,25,28,33).
What are the key properties of 6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide?
6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide has a molecular weight of 442.44 g/mol, XLogP of 2.27, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-(pyridin-4-ylamino)methyl]-2-N,4-N-dipyridin-4-ylpyrimidine-2,4-dicarboxamide is sourced from PubChem (CID 144765608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).