5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine

C22H26BrN5O — CID 18186497

IUPAC5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine
SMILESCC(C)NCCCOc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H26BrN5O/c1-16(2)24-13-6-14-29-19-11-9-18(10-12-19)27-22-25-15-20(23)21(28-22)26-17-7-4-3-5-8-17/h3-5,7-12,15-16,24H,6,13-14H2,1-2H3,(H2,25,26,27,28)
InChIKeyKYUBMNRBZBDRMB-UHFFFAOYSA-N
MW456.39 g/mol
LogP5.49
Rot. Bonds10

About 5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine (PubChem CID 18186497) has the molecular formula C22H26BrN5O and a molecular weight of 456.39 g/mol. Its IUPAC name is 5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine
PubChem CID18186497
Molecular FormulaC22H26BrN5O
Molecular Weight456.39 g/mol
Exact Mass455.13
IUPAC Name5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine
SMILESCC(C)NCCCOc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H26BrN5O/c1-16(2)24-13-6-14-29-19-11-9-18(10-12-19)27-22-25-15-20(23)21(28-22)26-17-7-4-3-5-8-17/h3-5,7-12,15-16,24H,6,13-14H2,1-2H3,(H2,25,26,27,28)
InChIKeyKYUBMNRBZBDRMB-UHFFFAOYSA-N
XLogP5.49
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine
CID 10275057
5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 18186486
5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 11668111
5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine
CID 59683156
5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine
CID 10277901
1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 18186496
N-[(1R)-1-(2-bromophenyl)ethyl]-3-phenoxypropan-1-amine
CID 81383584
5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 18186480
3-(4-phenylmethoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 13338480
5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 25017650
5-[(4-anilino-5-bromopyrimidin-2-yl)amino]pyridine-2-sulfonamide
CID 58981904
5-methyl-4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine
CID 117093089

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine (CID 18186497) is 5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine is CC(C)NCCCOc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine?
The InChIKey is KYUBMNRBZBDRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O/c1-16(2)24-13-6-14-29-19-11-9-18(10-12-19)27-22-25-15-20(23)21(28-22)26-17-7-4-3-5-8-17/h3-5,7-12,15-16,24H,6,13-14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine?
5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine has a molecular weight of 456.39 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 18186497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).