4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine

C19H18BrN5 — CID 151427006

IUPAC4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine
SMILESC=CCNc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIInChI=1S/C19H18BrN5/c1-2-9-21-15-6-4-8-17(11-15)25-19-12-18(22-13-23-19)24-16-7-3-5-14(20)10-16/h2-8,10-13,21H,1,9H2,(H2,22,23,24,25)
InChIKeyPBSNVDYCHZEAEB-UHFFFAOYSA-N
MW396.29 g/mol
LogP5.32
Rot. Bonds7

About 4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine

4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine (PubChem CID 151427006) has the molecular formula C19H18BrN5 and a molecular weight of 396.29 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine
PubChem CID151427006
Molecular FormulaC19H18BrN5
Molecular Weight396.29 g/mol
Exact Mass395.07
IUPAC Name4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine
SMILESC=CCNc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIInChI=1S/C19H18BrN5/c1-2-9-21-15-6-4-8-17(11-15)25-19-12-18(22-13-23-19)24-16-7-3-5-14(20)10-16/h2-8,10-13,21H,1,9H2,(H2,22,23,24,25)
InChIKeyPBSNVDYCHZEAEB-UHFFFAOYSA-N
XLogP5.32
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.29
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-6-hydrazinylpyrimidin-4-amine
CID 80928582
4-N-(3-bromophenyl)pyrimidine-4,6-diamine
CID 80760494
5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939838
N-(3-bromophenyl)-6-chloropyrimidin-4-amine
CID 61279992
4-N-(3-bromophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-diamine
CID 112860035
3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193173
4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
CID 112856981
4-N-(4-fluorophenyl)-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112854982
4-N-benzyl-6-N-(3-bromophenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112859531
6-(3-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide
CID 109110543
6-N-(3-bromophenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 70209213
3-N-(4-tert-butylphenyl)-1-N-prop-2-enylbenzene-1,3-diamine
CID 167385074

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine (CID 151427006) is 4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine is C=CCNc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine?
The InChIKey is PBSNVDYCHZEAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5/c1-2-9-21-15-6-4-8-17(11-15)25-19-12-18(22-13-23-19)24-16-7-3-5-14(20)10-16/h2-8,10-13,21H,1,9H2,(H2,22,23,24,25).
What are the key properties of 4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine has a molecular weight of 396.29 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 151427006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).