5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide

C15H19N5O4 — CID 71190398

IUPAC5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide
SMILESCNC(=O)c1ncnc(Nc2c(N[C@@H](C)C(C)C)c(=O)c2=O)c1O
InChIInChI=1S/C15H19N5O4/c1-6(2)7(3)19-8-9(12(22)11(8)21)20-14-13(23)10(15(24)16-4)17-5-18-14/h5-7,19,23H,1-4H3,(H,16,24)(H,17,18,20)/t7-/m0/s1
InChIKeyPOFXEODUHOLUBS-ZETCQYMHSA-N
MW333.35 g/mol
LogP0.34
Rot. Bonds6

About 5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide

5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide (PubChem CID 71190398) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is 5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide
PubChem CID71190398
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide
SMILESCNC(=O)c1ncnc(Nc2c(N[C@@H](C)C(C)C)c(=O)c2=O)c1O
InChIInChI=1S/C15H19N5O4/c1-6(2)7(3)19-8-9(12(22)11(8)21)20-14-13(23)10(15(24)16-4)17-5-18-14/h5-7,19,23H,1-4H3,(H,16,24)(H,17,18,20)/t7-/m0/s1
InChIKeyPOFXEODUHOLUBS-ZETCQYMHSA-N
XLogP0.34
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide (CID 71190398) is 5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide is CNC(=O)c1ncnc(Nc2c(N[C@@H](C)C(C)C)c(=O)c2=O)c1O.
What is the InChIKey of 5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is POFXEODUHOLUBS-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-6(2)7(3)19-8-9(12(22)11(8)21)20-14-13(23)10(15(24)16-4)17-5-18-14/h5-7,19,23H,1-4H3,(H,16,24)(H,17,18,20)/t7-/m0/s1.
What are the key properties of 5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide?
5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 333.35 g/mol, XLogP of 0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-methyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 71190398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).