N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide

C20H20N6O6 — CID 171750973

IUPACN-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide
SMILESO=C(Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)c1ccc(Nc2ncccn2)cc1
InChIInChI=1S/C20H20N6O6/c27-10-13-15(28)16(29)18(32-13)26-9-6-14(25-20(26)31)24-17(30)11-2-4-12(5-3-11)23-19-21-7-1-8-22-19/h1-9,13,15-16,18,27-29H,10H2,(H,21,22,23)(H,24,25,30,31)
InChIKeyBQECJJSWBXUEMH-UHFFFAOYSA-N
MW440.42 g/mol
LogP-0.36
Rot. Bonds6

About N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide

N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide (PubChem CID 171750973) has the molecular formula C20H20N6O6 and a molecular weight of 440.42 g/mol. Its IUPAC name is N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide.

Molecular Properties

Compound NameN-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide
PubChem CID171750973
Molecular FormulaC20H20N6O6
Molecular Weight440.42 g/mol
Exact Mass440.14
IUPAC NameN-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide
SMILESO=C(Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)c1ccc(Nc2ncccn2)cc1
InChIInChI=1S/C20H20N6O6/c27-10-13-15(28)16(29)18(32-13)26-9-6-14(25-20(26)31)24-17(30)11-2-4-12(5-3-11)23-19-21-7-1-8-22-19/h1-9,13,15-16,18,27-29H,10H2,(H,21,22,23)(H,24,25,30,31)
InChIKeyBQECJJSWBXUEMH-UHFFFAOYSA-N
XLogP-0.36
TPSA171.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide?
The IUPAC name of N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide (CID 171750973) is N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide.
What is the SMILES notation for N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide?
The canonical SMILES for N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide is O=C(Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)c1ccc(Nc2ncccn2)cc1.
What is the InChIKey of N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide?
The InChIKey is BQECJJSWBXUEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O6/c27-10-13-15(28)16(29)18(32-13)26-9-6-14(25-20(26)31)24-17(30)11-2-4-12(5-3-11)23-19-21-7-1-8-22-19/h1-9,13,15-16,18,27-29H,10H2,(H,21,22,23)(H,24,25,30,31).
What are the key properties of N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide?
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide has a molecular weight of 440.42 g/mol, XLogP of -0.36, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide is sourced from PubChem (CID 171750973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).