4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine

C14H17BrN4O — CID 112856981

IUPAC4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
SMILESCOCCCNc1cc(Nc2cccc(Br)c2)ncn1
InChIInChI=1S/C14H17BrN4O/c1-20-7-3-6-16-13-9-14(18-10-17-13)19-12-5-2-4-11(15)8-12/h2,4-5,8-10H,3,6-7H2,1H3,(H2,16,17,18,19)
InChIKeyBTJAOFBQISHOCO-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.43
Rot. Bonds7

About 4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine

4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine (PubChem CID 112856981) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
PubChem CID112856981
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
SMILESCOCCCNc1cc(Nc2cccc(Br)c2)ncn1
InChIInChI=1S/C14H17BrN4O/c1-20-7-3-6-16-13-9-14(18-10-17-13)19-12-5-2-4-11(15)8-12/h2,4-5,8-10H,3,6-7H2,1H3,(H2,16,17,18,19)
InChIKeyBTJAOFBQISHOCO-UHFFFAOYSA-N
XLogP3.43
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.43
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

4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine
CID 112856761
2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911841
4-N-[4-(dimethylamino)phenyl]-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
CID 112856969
6-N-(3-methoxypropyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112856959
4-N-(3-bromophenyl)-6-N-(2-methoxyethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880351
N-(3-bromophenyl)-6-hydrazinylpyrimidin-4-amine
CID 80928582
2-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]ethanol
CID 53259803
2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112885810
6-N-(3-methoxypropyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112856928
4-N-(3-bromophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-diamine
CID 112860035
4-N-(3-bromophenyl)pyrimidine-4,6-diamine
CID 80760494
N-(3-methoxypropyl)-6-phenylpyrimidin-4-amine
CID 2073637

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine (CID 112856981) is 4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine is COCCCNc1cc(Nc2cccc(Br)c2)ncn1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine?
The InChIKey is BTJAOFBQISHOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-20-7-3-6-16-13-9-14(18-10-17-13)19-12-5-2-4-11(15)8-12/h2,4-5,8-10H,3,6-7H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine has a molecular weight of 337.22 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112856981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).