ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate

C14H13Cl2N3O2 — CID 17121379

IUPACethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C
InChIInChI=1S/C14H13Cl2N3O2/c1-3-21-13(20)12-7-17-14(18-8(12)2)19-11-5-9(15)4-10(16)6-11/h4-7H,3H2,1-2H3,(H,17,18,19)
InChIKeyZZBJIQQTLMORNG-UHFFFAOYSA-N
MW326.18 g/mol
LogP4.01
Rot. Bonds4

About ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate

ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate (PubChem CID 17121379) has the molecular formula C14H13Cl2N3O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate
PubChem CID17121379
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.18 g/mol
Exact Mass325.04
IUPAC Nameethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C
InChIInChI=1S/C14H13Cl2N3O2/c1-3-21-13(20)12-7-17-14(18-8(12)2)19-11-5-9(15)4-10(16)6-11/h4-7H,3H2,1-2H3,(H,17,18,19)
InChIKeyZZBJIQQTLMORNG-UHFFFAOYSA-N
XLogP4.01
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
CID 71553238
ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate
CID 17229204
diethyl 4-(3,5-dichloroanilino)quinoline-3,6-dicarboxylate
CID 23878770
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 2-iodo-4-methylpyrimidine-5-carboxylate
CID 89308178
ethyl 4-methyl-2-(3-methylpentan-2-ylamino)pyrimidine-5-carboxylate
CID 83179670
ethyl 2-(2-ethylbutylamino)-4-methylpyrimidine-5-carboxylate
CID 115967543
ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate
CID 83182064
ethyl 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178152
ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178579
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 114700911

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate (CID 17121379) is ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C.
What is the InChIKey of ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate?
The InChIKey is ZZBJIQQTLMORNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2/c1-3-21-13(20)12-7-17-14(18-8(12)2)19-11-5-9(15)4-10(16)6-11/h4-7H,3H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate?
ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate has a molecular weight of 326.18 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 17121379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).