N-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide

C25H24N6O2 — CID 144769540

IUPACN-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide
SMILESCNc1cccc(N(C=O)c2ncnc(N)c2N(C)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H24N6O2/c1-27-18-7-6-8-20(15-18)31(17-32)25-23(24(26)28-16-29-25)30(2)19-11-13-22(14-12-19)33-21-9-4-3-5-10-21/h3-17,27H,1-2H3,(H2,26,28,29)
InChIKeyGFEFZWXPBLAEPG-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.96
Rot. Bonds8

About N-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide

N-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide (PubChem CID 144769540) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide.

Molecular Properties

Compound NameN-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide
PubChem CID144769540
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC NameN-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide
SMILESCNc1cccc(N(C=O)c2ncnc(N)c2N(C)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H24N6O2/c1-27-18-7-6-8-20(15-18)31(17-32)25-23(24(26)28-16-29-25)30(2)19-11-13-22(14-12-19)33-21-9-4-3-5-10-21/h3-17,27H,1-2H3,(H2,26,28,29)
InChIKeyGFEFZWXPBLAEPG-UHFFFAOYSA-N
XLogP4.96
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-dichloropyrimidin-5-yl)-N-(4-phenoxyphenyl)formamide
CID 102431383
N-methyl-4-phenoxyaniline;N-(3-methylphenyl)formamide
CID 143184323
1-N,4-N-dimethyl-4-N-phenylbenzene-1,4-diamine
CID 57314003
N-[3-[4-[(3,4-difluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-[3-(methylamino)phenyl]formamide
CID 145296015
3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide
CID 89286056
1-[3-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547545
N-methyl-2-(3-phenoxyphenoxy)pyridin-4-amine
CID 175086135
4-N,4-N-diethyl-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19136861
6-(4-bromophenoxy)-4-N-methyl-4-N-phenylpyrimidine-4,5-diamine
CID 19144569
acetaldehyde;ethane;N-methyl-4-(3-propan-2-yloxyphenoxy)aniline
CID 143373878
1-N,3-N-dimethyl-3-N-pyridin-4-ylbenzene-1,3-diamine
CID 117041090
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide?
The IUPAC name of N-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide (CID 144769540) is N-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide.
What is the SMILES notation for N-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide?
The canonical SMILES for N-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide is CNc1cccc(N(C=O)c2ncnc(N)c2N(C)c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide?
The InChIKey is GFEFZWXPBLAEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-27-18-7-6-8-20(15-18)31(17-32)25-23(24(26)28-16-29-25)30(2)19-11-13-22(14-12-19)33-21-9-4-3-5-10-21/h3-17,27H,1-2H3,(H2,26,28,29).
What are the key properties of N-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide?
N-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide has a molecular weight of 440.51 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-5-(N-methyl-4-phenoxyanilino)pyrimidin-4-yl]-N-[3-(methylamino)phenyl]formamide is sourced from PubChem (CID 144769540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).