2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide

C16H19BrN4O2 — CID 54850454

IUPAC2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide
SMILESCc1nc(N)nc(-c2ccc(OCC(C)C)c(Br)c2)c1C(N)=O
InChIInChI=1S/C16H19BrN4O2/c1-8(2)7-23-12-5-4-10(6-11(12)17)14-13(15(18)22)9(3)20-16(19)21-14/h4-6,8H,7H2,1-3H3,(H2,18,22)(H2,19,20,21)
InChIKeyLBCXGBZDYJDDQG-UHFFFAOYSA-N
MW379.26 g/mol
LogP2.93
Rot. Bonds5

About 2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide

2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide (PubChem CID 54850454) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide
PubChem CID54850454
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide
SMILESCc1nc(N)nc(-c2ccc(OCC(C)C)c(Br)c2)c1C(N)=O
InChIInChI=1S/C16H19BrN4O2/c1-8(2)7-23-12-5-4-10(6-11(12)17)14-13(15(18)22)9(3)20-16(19)21-14/h4-6,8H,7H2,1-3H3,(H2,18,22)(H2,19,20,21)
InChIKeyLBCXGBZDYJDDQG-UHFFFAOYSA-N
XLogP2.93
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide (CID 54850454) is 2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide is Cc1nc(N)nc(-c2ccc(OCC(C)C)c(Br)c2)c1C(N)=O.
What is the InChIKey of 2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide?
The InChIKey is LBCXGBZDYJDDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-8(2)7-23-12-5-4-10(6-11(12)17)14-13(15(18)22)9(3)20-16(19)21-14/h4-6,8H,7H2,1-3H3,(H2,18,22)(H2,19,20,21).
What are the key properties of 2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide?
2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide has a molecular weight of 379.26 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 54850454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).