4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide

C22H25N5O3 — CID 167755546

IUPAC4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(Nc2cc(NCc3ccc(C(=O)N(C)C)cc3)ncn2)c(OC)c1
InChIInChI=1S/C22H25N5O3/c1-27(2)22(28)16-7-5-15(6-8-16)13-23-20-12-21(25-14-24-20)26-18-10-9-17(29-3)11-19(18)30-4/h5-12,14H,13H2,1-4H3,(H2,23,24,25,26)
InChIKeyFFAYOPXUWXJZFW-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.55
Rot. Bonds8

About 4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide

4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 167755546) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID167755546
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(Nc2cc(NCc3ccc(C(=O)N(C)C)cc3)ncn2)c(OC)c1
InChIInChI=1S/C22H25N5O3/c1-27(2)22(28)16-7-5-15(6-8-16)13-23-20-12-21(25-14-24-20)26-18-10-9-17(29-3)11-19(18)30-4/h5-12,14H,13H2,1-4H3,(H2,23,24,25,26)
InChIKeyFFAYOPXUWXJZFW-UHFFFAOYSA-N
XLogP3.55
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(2,4-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860142
methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860294
methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860293
4-N-(2,4-dimethoxyphenyl)-6-N-pentylpyrimidine-4,6-diamine
CID 112864137
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112864033
6-N-[3-(dimethylamino)propyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112857735
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310
4-N-(2,4-difluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860311
6-N-[(4-methoxyphenyl)methyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
CID 112860328
6-N-benzyl-4-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112858817
2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
4-N-(2,4-dimethoxyphenyl)-2-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892600

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide (CID 167755546) is 4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide is COc1ccc(Nc2cc(NCc3ccc(C(=O)N(C)C)cc3)ncn2)c(OC)c1.
What is the InChIKey of 4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is FFAYOPXUWXJZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-27(2)22(28)16-7-5-15(6-8-16)13-23-20-12-21(25-14-24-20)26-18-10-9-17(29-3)11-19(18)30-4/h5-12,14H,13H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 407.47 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 167755546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).