[4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone

C23H22N4O4 — CID 3043889

IUPAC[4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C23H22N4O4/c1-15-12-21(26-22(24-15)17-4-7-19-20(13-17)31-14-30-19)25-18-5-2-16(3-6-18)23(28)27-8-10-29-11-9-27/h2-7,12-13H,8-11,14H2,1H3,(H,24,25,26)
InChIKeyDQUDQQLMMCXBPF-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.40
Rot. Bonds4

About [4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone

[4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 3043889) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID3043889
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C23H22N4O4/c1-15-12-21(26-22(24-15)17-4-7-19-20(13-17)31-14-30-19)25-18-5-2-16(3-6-18)23(28)27-8-10-29-11-9-27/h2-7,12-13H,8-11,14H2,1H3,(H,24,25,26)
InChIKeyDQUDQQLMMCXBPF-UHFFFAOYSA-N
XLogP3.40
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-2-(2,6-dimethoxypyridin-3-yl)-N-(2-phenoxyethyl)pyridine-3-carboxamide
CID 11203324
2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-4-(2,6-dimethoxypyridin-3-yl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
CID 25218729
6-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 25218734
4-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-quinazoline-6-carboxylic acid amide
CID 9973407
[4-[2-Amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]-1-piperidyl]-(1,3-benzodioxol-5-yl)methanone
CID 10173681
4-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-quinazoline-6-carboxylic acid ethyl ester
CID 10247363
4-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731883
4-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-ethylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731884
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 46886477
3-(6,7-Dimethoxy-4-morpholin-4-ylquinazolin-2-yl)benzamide
CID 118733741
2-[(3-Amino-4-methylphenyl)amino]-N-[5-[(1,3-benzodioxol-5-ylcarbonyl)amino]-2-methylphenyl]-4-(methylamino)-5-pyrimidinecarboxamide
CID 122633892
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 663945

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 3043889) is [4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone is Cc1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of [4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is DQUDQQLMMCXBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-15-12-21(26-22(24-15)17-4-7-19-20(13-17)31-14-30-19)25-18-5-2-16(3-6-18)23(28)27-8-10-29-11-9-27/h2-7,12-13H,8-11,14H2,1H3,(H,24,25,26).
What are the key properties of [4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
[4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 418.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 3043889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).