4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

C16H14BrN5 — CID 112893614

IUPAC4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESBrc1ccc(Nc2ccnc(NCc3cccnc3)n2)cc1
InChIInChI=1S/C16H14BrN5/c17-13-3-5-14(6-4-13)21-15-7-9-19-16(22-15)20-11-12-2-1-8-18-10-12/h1-10H,11H2,(H2,19,20,21,22)
InChIKeyURCRHYUYFZVFQT-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.99
Rot. Bonds5

About 4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112893614) has the molecular formula C16H14BrN5 and a molecular weight of 356.23 g/mol. Its IUPAC name is 4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112893614
Molecular FormulaC16H14BrN5
Molecular Weight356.23 g/mol
Exact Mass355.04
IUPAC Name4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESBrc1ccc(Nc2ccnc(NCc3cccnc3)n2)cc1
InChIInChI=1S/C16H14BrN5/c17-13-3-5-14(6-4-13)21-15-7-9-19-16(22-15)20-11-12-2-1-8-18-10-12/h1-10H,11H2,(H2,19,20,21,22)
InChIKeyURCRHYUYFZVFQT-UHFFFAOYSA-N
XLogP3.99
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893631
2-N-(4-ethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893462
4-N-benzyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112889409
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893647
4-N-tert-butyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893591
4-N-(4-bromophenyl)-2-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892589
2-N-(4-phenoxyphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893518
4-N-(4-bromophenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899388
4-chloro-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 82676696
2-hydrazinyl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 80944833
2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112893660
4-N-(2,5-dichlorophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893652

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (CID 112893614) is 4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is Brc1ccc(Nc2ccnc(NCc3cccnc3)n2)cc1.
What is the InChIKey of 4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is URCRHYUYFZVFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5/c17-13-3-5-14(6-4-13)21-15-7-9-19-16(22-15)20-11-12-2-1-8-18-10-12/h1-10H,11H2,(H2,19,20,21,22).
What are the key properties of 4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 356.23 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112893614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).