4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

C23H28N4O2 — CID 112897317

IUPAC4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nccc(Nc3ccc(C(C)(C)C)cc3)n2)cc1OC
InChIInChI=1S/C23H28N4O2/c1-23(2,3)17-7-9-18(10-8-17)26-21-12-13-24-22(27-21)25-15-16-6-11-19(28-4)20(14-16)29-5/h6-14H,15H2,1-5H3,(H2,24,25,26,27)
InChIKeyWTNNZUNXBPVGKI-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.15
Rot. Bonds7

About 4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 112897317) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID112897317
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nccc(Nc3ccc(C(C)(C)C)cc3)n2)cc1OC
InChIInChI=1S/C23H28N4O2/c1-23(2,3)17-7-9-18(10-8-17)26-21-12-13-24-22(27-21)25-15-16-6-11-19(28-4)20(14-16)29-5/h6-14H,15H2,1-5H3,(H2,24,25,26,27)
InChIKeyWTNNZUNXBPVGKI-UHFFFAOYSA-N
XLogP5.15
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112862603
4-N-(3-chlorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897321
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112897265
4-N-(2,4-dimethoxyphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897338
2-N-(4-tert-butylphenyl)-4-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112903407
2-N-[(4-methoxyphenyl)methyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112892604
4-N-(2-chlorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897320
4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897039
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893834
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112897214
2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112922789
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956434

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 112897317) is 4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1ccc(CNc2nccc(Nc3ccc(C(C)(C)C)cc3)n2)cc1OC.
What is the InChIKey of 4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is WTNNZUNXBPVGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-23(2,3)17-7-9-18(10-8-17)26-21-12-13-24-22(27-21)25-15-16-6-11-19(28-4)20(14-16)29-5/h6-14H,15H2,1-5H3,(H2,24,25,26,27).
What are the key properties of 4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 392.50 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112897317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).