2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide

C16H19BrN4O2 — CID 109300266

IUPAC2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
SMILESCOCCCNC(=O)c1ccnc(Nc2ccc(C)c(Br)c2)n1
InChIInChI=1S/C16H19BrN4O2/c1-11-4-5-12(10-13(11)17)20-16-19-8-6-14(21-16)15(22)18-7-3-9-23-2/h4-6,8,10H,3,7,9H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyMQENNEJZNUNGIS-UHFFFAOYSA-N
MW379.26 g/mol
LogP3.06
Rot. Bonds7

About 2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide

2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide (PubChem CID 109300266) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
PubChem CID109300266
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
SMILESCOCCCNC(=O)c1ccnc(Nc2ccc(C)c(Br)c2)n1
InChIInChI=1S/C16H19BrN4O2/c1-11-4-5-12(10-13(11)17)20-16-19-8-6-14(21-16)15(22)18-7-3-9-23-2/h4-6,8,10H,3,7,9H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyMQENNEJZNUNGIS-UHFFFAOYSA-N
XLogP3.06
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoroanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109300300
2-(4-bromoanilino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109299902
N-(3-methoxypropyl)-2-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109299972
2-(2-ethyl-6-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109300244
2-(2,6-difluoroanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109300332
2-(2-bromo-4-methylanilino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109299940
2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312124
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109311143
N-[3-(dimethylamino)propyl]-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109301921
N-(3-methoxypropyl)-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109296702
2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312095
2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312180

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide (CID 109300266) is 2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide is COCCCNC(=O)c1ccnc(Nc2ccc(C)c(Br)c2)n1.
What is the InChIKey of 2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide?
The InChIKey is MQENNEJZNUNGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-11-4-5-12(10-13(11)17)20-16-19-8-6-14(21-16)15(22)18-7-3-9-23-2/h4-6,8,10H,3,7,9H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide?
2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide has a molecular weight of 379.26 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109300266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).