5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine

C16H12BrClN6 — CID 77107096

IUPAC5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine
SMILESC#CCNc1nc(-n2cc(-c3ccc(Cl)cc3)cn2)nc(N)c1Br
InChIInChI=1S/C16H12BrClN6/c1-2-7-20-15-13(17)14(19)22-16(23-15)24-9-11(8-21-24)10-3-5-12(18)6-4-10/h1,3-6,8-9H,7H2,(H3,19,20,22,23)
InChIKeyAHHPJTRYYMNSIA-UHFFFAOYSA-N
MW403.67 g/mol
LogP3.37
Rot. Bonds4

About 5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine

5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine (PubChem CID 77107096) has the molecular formula C16H12BrClN6 and a molecular weight of 403.67 g/mol. Its IUPAC name is 5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine
PubChem CID77107096
Molecular FormulaC16H12BrClN6
Molecular Weight403.67 g/mol
Exact Mass402.00
IUPAC Name5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine
SMILESC#CCNc1nc(-n2cc(-c3ccc(Cl)cc3)cn2)nc(N)c1Br
InChIInChI=1S/C16H12BrClN6/c1-2-7-20-15-13(17)14(19)22-16(23-15)24-9-11(8-21-24)10-3-5-12(18)6-4-10/h1,3-6,8-9H,7H2,(H3,19,20,22,23)
InChIKeyAHHPJTRYYMNSIA-UHFFFAOYSA-N
XLogP3.37
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.67
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine
CID 53467622
5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine
CID 90303712
2,4-dichloro-6-[4-(4-ethylphenyl)pyrazol-1-yl]-1,3,5-triazine
CID 89049574
4-(4-chlorophenyl)-1-phenylpyrazole
CID 4152296
4-(4-bromopyrazol-1-yl)-6-chloro-1,3,5-triazin-2-amine
CID 80852898
4-(4-chloropyrazol-1-yl)-N-ethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80857845
5-chloro-2-(4-phenylpyrazol-1-yl)aniline
CID 62770426
5-bromo-2-(4-chlorophenyl)-N,6-dipropylpyrimidin-4-amine
CID 66305370
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;N-methylmethanamine
CID 168990564
1,4-bis(4-methylphenyl)pyrazole;methanamine
CID 153378123
5-(4-chlorophenyl)-4,6-diethylpyrimidin-2-amine
CID 25099412
4-chloro-N-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]benzenesulfonamide
CID 4149169

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine (CID 77107096) is 5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine is C#CCNc1nc(-n2cc(-c3ccc(Cl)cc3)cn2)nc(N)c1Br.
What is the InChIKey of 5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine?
The InChIKey is AHHPJTRYYMNSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN6/c1-2-7-20-15-13(17)14(19)22-16(23-15)24-9-11(8-21-24)10-3-5-12(18)6-4-10/h1,3-6,8-9H,7H2,(H3,19,20,22,23).
What are the key properties of 5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine?
5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine has a molecular weight of 403.67 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-N-prop-2-ynylpyrimidine-4,6-diamine is sourced from PubChem (CID 77107096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).