6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide

C12H12ClN5O4 — CID 20795840

IUPAC6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide
SMILESCN(C)C(=O)c1ncnc(NC2=C(Cl)C(=O)N(C)C2=O)c1O
InChIInChI=1S/C12H12ClN5O4/c1-17(2)11(21)7-8(19)9(15-4-14-7)16-6-5(13)10(20)18(3)12(6)22/h4,19H,1-3H3,(H,14,15,16)
InChIKeyDTKVUUZROHGUBZ-UHFFFAOYSA-N
MW325.71 g/mol
LogP-0.26
Rot. Bonds3

About 6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide

6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide (PubChem CID 20795840) has the molecular formula C12H12ClN5O4 and a molecular weight of 325.71 g/mol. Its IUPAC name is 6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide
PubChem CID20795840
Molecular FormulaC12H12ClN5O4
Molecular Weight325.71 g/mol
Exact Mass325.06
IUPAC Name6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide
SMILESCN(C)C(=O)c1ncnc(NC2=C(Cl)C(=O)N(C)C2=O)c1O
InChIInChI=1S/C12H12ClN5O4/c1-17(2)11(21)7-8(19)9(15-4-14-7)16-6-5(13)10(20)18(3)12(6)22/h4,19H,1-3H3,(H,14,15,16)
InChIKeyDTKVUUZROHGUBZ-UHFFFAOYSA-N
XLogP-0.26
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.71
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide?
The IUPAC name of 6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide (CID 20795840) is 6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide is CN(C)C(=O)c1ncnc(NC2=C(Cl)C(=O)N(C)C2=O)c1O.
What is the InChIKey of 6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide?
The InChIKey is DTKVUUZROHGUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O4/c1-17(2)11(21)7-8(19)9(15-4-14-7)16-6-5(13)10(20)18(3)12(6)22/h4,19H,1-3H3,(H,14,15,16).
What are the key properties of 6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide?
6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide has a molecular weight of 325.71 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 20795840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).