4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine

C22H25ClN4O2 — CID 19143073

IUPAC4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine
SMILESCCCCOc1ccc(Nc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2N)cc1
InChIInChI=1S/C22H25ClN4O2/c1-4-5-10-28-17-8-6-16(7-9-17)27-21-20(24)22(26-13-25-21)29-18-11-14(2)19(23)15(3)12-18/h6-9,11-13H,4-5,10,24H2,1-3H3,(H,25,26,27)
InChIKeyQUXWVPITJAQQKB-UHFFFAOYSA-N
MW412.92 g/mol
LogP6.04
Rot. Bonds8

About 4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine

4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine (PubChem CID 19143073) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine
PubChem CID19143073
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine
SMILESCCCCOc1ccc(Nc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2N)cc1
InChIInChI=1S/C22H25ClN4O2/c1-4-5-10-28-17-8-6-16(7-9-17)27-21-20(24)22(26-13-25-21)29-18-11-14(2)19(23)15(3)12-18/h6-9,11-13H,4-5,10,24H2,1-3H3,(H,25,26,27)
InChIKeyQUXWVPITJAQQKB-UHFFFAOYSA-N
XLogP6.04
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
CID 19143062
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
CID 22544181
6-N-(4-butoxyphenyl)-4-N-(2,5-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22547012
6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 19142974
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 19144668
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544296
6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
CID 19148973
4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine
CID 19135400
4-N-(4-ethoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
CID 19149235
6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19153230
N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23478566
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2,5-difluorophenyl)pyrimidine-4,5-diamine
CID 19153183

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine (CID 19143073) is 4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine is CCCCOc1ccc(Nc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2N)cc1.
What is the InChIKey of 4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine?
The InChIKey is QUXWVPITJAQQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-4-5-10-28-17-8-6-16(7-9-17)27-21-20(24)22(26-13-25-21)29-18-11-14(2)19(23)15(3)12-18/h6-9,11-13H,4-5,10,24H2,1-3H3,(H,25,26,27).
What are the key properties of 4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine?
4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine has a molecular weight of 412.92 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine is sourced from PubChem (CID 19143073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).