methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate

C13H11Cl2N3O2 — CID 116646746

IUPACmethyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Cc2ccc(Cl)cc2Cl)nc1N
InChIInChI=1S/C13H11Cl2N3O2/c1-20-13(19)9-6-17-11(18-12(9)16)4-7-2-3-8(14)5-10(7)15/h2-3,5-6H,4H2,1H3,(H2,16,17,18)
InChIKeyNSZHOXSDRHUQGQ-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.74
Rot. Bonds3

About methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate

methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate (PubChem CID 116646746) has the molecular formula C13H11Cl2N3O2 and a molecular weight of 312.16 g/mol. Its IUPAC name is methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate
PubChem CID116646746
Molecular FormulaC13H11Cl2N3O2
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Namemethyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Cc2ccc(Cl)cc2Cl)nc1N
InChIInChI=1S/C13H11Cl2N3O2/c1-20-13(19)9-6-17-11(18-12(9)16)4-7-2-3-8(14)5-10(7)15/h2-3,5-6H,4H2,1H3,(H2,16,17,18)
InChIKeyNSZHOXSDRHUQGQ-UHFFFAOYSA-N
XLogP2.74
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid
CID 116640812
methyl 4-amino-2-[(2,6-dichlorophenyl)methyl]pyrimidine-5-carboxylate
CID 116646730
methyl 4-amino-2-(2,2-dimethylpropyl)pyrimidine-5-carboxylate
CID 116646618
4-amino-2-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-5-carboxylic acid
CID 116647394
methyl 4-amino-2-(methylamino)pyrimidine-5-carboxylate
CID 116646751
2-[(2,4-dichlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-amine
CID 66307695
methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
5-[(2,4-dichlorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 3779331
methyl 2-[(2,4-dichlorophenyl)methylamino]-5-methylbenzoate
CID 43679189
2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 63038444
methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate
CID 116865037
N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine
CID 62756617

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate (CID 116646746) is methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate is COC(=O)c1cnc(Cc2ccc(Cl)cc2Cl)nc1N.
What is the InChIKey of methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate?
The InChIKey is NSZHOXSDRHUQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2/c1-20-13(19)9-6-17-11(18-12(9)16)4-7-2-3-8(14)5-10(7)15/h2-3,5-6H,4H2,1H3,(H2,16,17,18).
What are the key properties of methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate?
methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate has a molecular weight of 312.16 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 116646746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).