5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

C13H15BrN4O2 — CID 80787012

IUPAC5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(N)ncc2Br)cc1OC
InChIInChI=1S/C13H15BrN4O2/c1-19-10-4-3-8(5-11(10)20-2)6-16-12-9(14)7-17-13(15)18-12/h3-5,7H,6H2,1-2H3,(H3,15,16,17,18)
InChIKeyPDEMVOJGEJITRO-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.45
Rot. Bonds5

About 5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 80787012) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID80787012
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(N)ncc2Br)cc1OC
InChIInChI=1S/C13H15BrN4O2/c1-19-10-4-3-8(5-11(10)20-2)6-16-12-9(14)7-17-13(15)18-12/h3-5,7H,6H2,1-2H3,(H3,15,16,17,18)
InChIKeyPDEMVOJGEJITRO-UHFFFAOYSA-N
XLogP2.45
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine
CID 516684
5-bromo-4-N-[(4-ethylphenyl)methyl]pyrimidine-2,4-diamine
CID 106900943
5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 80765163
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine
CID 80824506
5-bromo-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
CID 80828399
6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 177395359
N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536
3-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-2,5-diamine
CID 79530686
2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline
CID 28984269
5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine
CID 80844137
N-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxyquinazolin-4-amine
CID 90489034
5-bromo-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylpyridin-2-amine
CID 133373882

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 80787012) is 5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1ccc(CNc2nc(N)ncc2Br)cc1OC.
What is the InChIKey of 5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is PDEMVOJGEJITRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-19-10-4-3-8(5-11(10)20-2)6-16-12-9(14)7-17-13(15)18-12/h3-5,7H,6H2,1-2H3,(H3,15,16,17,18).
What are the key properties of 5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 339.19 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80787012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).