4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine

C12H16BrN7 — CID 146429736

IUPAC4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine
SMILESCC(N)/C=C\N(C)c1nc(-n2cccn2)nc(N)c1Br
InChIInChI=1S/C12H16BrN7/c1-8(14)4-7-19(2)11-9(13)10(15)17-12(18-11)20-6-3-5-16-20/h3-8H,14H2,1-2H3,(H2,15,17,18)/b7-4-
InChIKeyCAEZRVQVVZIWOS-DAXSKMNVSA-N
MW338.21 g/mol
LogP1.30
Rot. Bonds4

About 4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine

4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine (PubChem CID 146429736) has the molecular formula C12H16BrN7 and a molecular weight of 338.21 g/mol. Its IUPAC name is 4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine
PubChem CID146429736
Molecular FormulaC12H16BrN7
Molecular Weight338.21 g/mol
Exact Mass337.07
IUPAC Name4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine
SMILESCC(N)/C=C\N(C)c1nc(-n2cccn2)nc(N)c1Br
InChIInChI=1S/C12H16BrN7/c1-8(14)4-7-19(2)11-9(13)10(15)17-12(18-11)20-6-3-5-16-20/h3-8H,14H2,1-2H3,(H2,15,17,18)/b7-4-
InChIKeyCAEZRVQVVZIWOS-DAXSKMNVSA-N
XLogP1.30
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine (CID 146429736) is 4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine is CC(N)/C=C\N(C)c1nc(-n2cccn2)nc(N)c1Br.
What is the InChIKey of 4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine?
The InChIKey is CAEZRVQVVZIWOS-DAXSKMNVSA-N. The full InChI is InChI=1S/C12H16BrN7/c1-8(14)4-7-19(2)11-9(13)10(15)17-12(18-11)20-6-3-5-16-20/h3-8H,14H2,1-2H3,(H2,15,17,18)/b7-4-.
What are the key properties of 4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine?
4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine has a molecular weight of 338.21 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(Z)-3-aminobut-1-enyl]-5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 146429736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).