4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine

C23H28N4O2 — CID 112862603

IUPAC4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3ccc(C(C)(C)C)cc3)ncn2)cc1OC
InChIInChI=1S/C23H28N4O2/c1-23(2,3)17-7-9-18(10-8-17)27-22-13-21(25-15-26-22)24-14-16-6-11-19(28-4)20(12-16)29-5/h6-13,15H,14H2,1-5H3,(H2,24,25,26,27)
InChIKeyFHKGSRFYBNOKFE-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.15
Rot. Bonds7

About 4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine

4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine (PubChem CID 112862603) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
PubChem CID112862603
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3ccc(C(C)(C)C)cc3)ncn2)cc1OC
InChIInChI=1S/C23H28N4O2/c1-23(2,3)17-7-9-18(10-8-17)27-22-13-21(25-15-26-22)24-14-16-6-11-19(28-4)20(12-16)29-5/h6-13,15H,14H2,1-5H3,(H2,24,25,26,27)
InChIKeyFHKGSRFYBNOKFE-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

6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862591
4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897317
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112862613
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859178
4-N-(4-chlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112862488
6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(2,6-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862593
4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192901
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861690
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859045
4-N-(3,4-dimethoxyphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860813
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3,5-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862476
6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112858911

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine (CID 112862603) is 4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine is COc1ccc(CNc2cc(Nc3ccc(C(C)(C)C)cc3)ncn2)cc1OC.
What is the InChIKey of 4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
The InChIKey is FHKGSRFYBNOKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-23(2,3)17-7-9-18(10-8-17)27-22-13-21(25-15-26-22)24-14-16-6-11-19(28-4)20(12-16)29-5/h6-13,15H,14H2,1-5H3,(H2,24,25,26,27).
What are the key properties of 4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-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)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112862603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).