5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C20H21BrClN4OP — CID 172622538

IUPAC5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCCc1ccc(Nc2ncc(Br)c(Nc3ccccc3P(C)(C)=O)n2)cc1Cl
InChIInChI=1S/C20H21BrClN4OP/c1-4-13-9-10-14(11-16(13)22)24-20-23-12-15(21)19(26-20)25-17-7-5-6-8-18(17)28(2,3)27/h5-12H,4H2,1-3H3,(H2,23,24,25,26)
InChIKeyPLJJUZISWYMQGH-UHFFFAOYSA-N
MW479.75 g/mol
LogP6.19
Rot. Bonds6

About 5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 172622538) has the molecular formula C20H21BrClN4OP and a molecular weight of 479.75 g/mol. Its IUPAC name is 5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID172622538
Molecular FormulaC20H21BrClN4OP
Molecular Weight479.75 g/mol
Exact Mass478.03
IUPAC Name5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCCc1ccc(Nc2ncc(Br)c(Nc3ccccc3P(C)(C)=O)n2)cc1Cl
InChIInChI=1S/C20H21BrClN4OP/c1-4-13-9-10-14(11-16(13)22)24-20-23-12-15(21)19(26-20)25-17-7-5-6-8-18(17)28(2,3)27/h5-12H,4H2,1-3H3,(H2,23,24,25,26)
InChIKeyPLJJUZISWYMQGH-UHFFFAOYSA-N
XLogP6.19
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 172622469
4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
CID 164820905
5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one
CID 172622665
2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155005239
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
CID 118128995
2-N-benzyl-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 156501683
5-bromo-4-N-(2-chlorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80760864
5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 149045331
2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 118908074
2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one
CID 155183929
2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane
CID 160740331

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 172622538) is 5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CCc1ccc(Nc2ncc(Br)c(Nc3ccccc3P(C)(C)=O)n2)cc1Cl.
What is the InChIKey of 5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is PLJJUZISWYMQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN4OP/c1-4-13-9-10-14(11-16(13)22)24-20-23-12-15(21)19(26-20)25-17-7-5-6-8-18(17)28(2,3)27/h5-12H,4H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 479.75 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 172622538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).