N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide

C22H25N5O — CID 50748313

IUPACN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1
InChIInChI=1S/C22H25N5O/c1-4-5-22(28)27-19-12-10-18(11-13-19)26-21-14-20(23-16(3)24-21)25-17-8-6-15(2)7-9-17/h6-14H,4-5H2,1-3H3,(H,27,28)(H2,23,24,25,26)
InChIKeyUNAOTFKSIAMJMO-UHFFFAOYSA-N
MW375.48 g/mol
LogP5.32
Rot. Bonds7

About N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide

N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide (PubChem CID 50748313) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide
PubChem CID50748313
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC NameN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1
InChIInChI=1S/C22H25N5O/c1-4-5-22(28)27-19-12-10-18(11-13-19)26-21-14-20(23-16(3)24-21)25-17-8-6-15(2)7-9-17/h6-14H,4-5H2,1-3H3,(H,27,28)(H2,23,24,25,26)
InChIKeyUNAOTFKSIAMJMO-UHFFFAOYSA-N
XLogP5.32
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.48
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]butanamide
CID 122324029
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 50748504
2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122297706
ethane;N-(4-methylphenyl)butanamide;molecular hydrogen
CID 155712374
2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122297738
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide
CID 122297687
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide
CID 122297755
N-[4-[[2-(4-methylanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837141
1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748323
1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297642
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
CID 122316969

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide?
The IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide (CID 50748313) is N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide.
What is the SMILES notation for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide?
The canonical SMILES for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide is CCCC(=O)Nc1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1.
What is the InChIKey of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide?
The InChIKey is UNAOTFKSIAMJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-4-5-22(28)27-19-12-10-18(11-13-19)26-21-14-20(23-16(3)24-21)25-17-8-6-15(2)7-9-17/h6-14H,4-5H2,1-3H3,(H,27,28)(H2,23,24,25,26).
What are the key properties of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide?
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide has a molecular weight of 375.48 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide is sourced from PubChem (CID 50748313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).