4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine

C16H19BrN4 — CID 112901564

IUPAC4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine
SMILESBrc1ccc(Nc2nccc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C16H19BrN4/c17-13-5-7-14(8-6-13)19-16-18-10-9-15(20-16)21-11-3-1-2-4-12-21/h5-10H,1-4,11-12H2,(H,18,19,20)
InChIKeyYLAOVXPCXAUSSJ-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.36
Rot. Bonds3

About 4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine

4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine (PubChem CID 112901564) has the molecular formula C16H19BrN4 and a molecular weight of 347.26 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine
PubChem CID112901564
Molecular FormulaC16H19BrN4
Molecular Weight347.26 g/mol
Exact Mass346.08
IUPAC Name4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine
SMILESBrc1ccc(Nc2nccc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C16H19BrN4/c17-13-5-7-14(8-6-13)19-16-18-10-9-15(20-16)21-11-3-1-2-4-12-21/h5-10H,1-4,11-12H2,(H,18,19,20)
InChIKeyYLAOVXPCXAUSSJ-UHFFFAOYSA-N
XLogP4.36
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 112901579
4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 112901537
4-N,4-N-diethyl-1-N-(4-piperidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 112884574
N-(2-bromophenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884584
N-(3,4-difluorophenyl)-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883986
4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 112883943
N-(4-phenylmethoxyphenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884582
N-(3-chloro-4-fluorophenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884544
4-(4-ethylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 112888331
[4-(azocan-1-yl)pyrimidin-2-yl]hydrazine
CID 80932713
N-[4-[3-(diethylamino)propoxy]phenyl]-4-piperidin-1-ylpyrimidin-2-amine
CID 142745751
[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297774

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine (CID 112901564) is 4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine is Brc1ccc(Nc2nccc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine?
The InChIKey is YLAOVXPCXAUSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4/c17-13-5-7-14(8-6-13)19-16-18-10-9-15(20-16)21-11-3-1-2-4-12-21/h5-10H,1-4,11-12H2,(H,18,19,20).
What are the key properties of 4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine?
4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine has a molecular weight of 347.26 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine is sourced from PubChem (CID 112901564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).