N-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine

C14H17BrN4 — CID 55251181

IUPACN-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine
SMILESCC(C)N(Cc1cccc(N)c1)c1ncc(Br)cn1
InChIInChI=1S/C14H17BrN4/c1-10(2)19(14-17-7-12(15)8-18-14)9-11-4-3-5-13(16)6-11/h3-8,10H,9,16H2,1-2H3
InChIKeyOYUKBYGOPQTQQK-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.24
Rot. Bonds4

About N-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine

N-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine (PubChem CID 55251181) has the molecular formula C14H17BrN4 and a molecular weight of 321.22 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine
PubChem CID55251181
Molecular FormulaC14H17BrN4
Molecular Weight321.22 g/mol
Exact Mass320.06
IUPAC NameN-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine
SMILESCC(C)N(Cc1cccc(N)c1)c1ncc(Br)cn1
InChIInChI=1S/C14H17BrN4/c1-10(2)19(14-17-7-12(15)8-18-14)9-11-4-3-5-13(16)6-11/h3-8,10H,9,16H2,1-2H3
InChIKeyOYUKBYGOPQTQQK-UHFFFAOYSA-N
XLogP3.24
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Phenylpyrimidine
CID 18923
4-[(E)-2-phenylethenyl]pyrimidin-2-amine
CID 46911068
2-Amino-4-phenylpyrimidine
CID 598777
5-Methyl-4-phenylpyrimidin-2-amine
CID 317238
4-(Pyridin-3-yl)pyrimidin-2-amine
CID 12450582
N-benzylpyrimidin-5-amine
CID 819920
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine
CID 10332554
N*2*-Phenethyl-N*4*-((S)-1-phenyl-ethyl)-pyrimidine-2,4-diamine
CID 44393180
N-[[4-[(4-pyrrolidin-1-ylanilino)methyl]phenyl]methyl]pyrimidin-2-amine
CID 49857491
2-Benzyl-4-methylpyrimidine
CID 915660
2,5-Bis(4-aminophenyl)-pyrimidine
CID 652390

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine?
The IUPAC name of N-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine (CID 55251181) is N-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for N-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine is CC(C)N(Cc1cccc(N)c1)c1ncc(Br)cn1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine?
The InChIKey is OYUKBYGOPQTQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4/c1-10(2)19(14-17-7-12(15)8-18-14)9-11-4-3-5-13(16)6-11/h3-8,10H,9,16H2,1-2H3.
What are the key properties of N-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine?
N-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine has a molecular weight of 321.22 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-5-bromo-N-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 55251181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).