N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide

C19H16BrN5O3 — CID 139503817

IUPACN-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1Nc1nc(Nc2ccc3c(c2)OCO3)ncc1Br
InChIInChI=1S/C19H16BrN5O3/c1-11(26)22-14-4-2-3-5-15(14)24-18-13(20)9-21-19(25-18)23-12-6-7-16-17(8-12)28-10-27-16/h2-9H,10H2,1H3,(H,22,26)(H2,21,23,24,25)
InChIKeyGRJNMWBLUZPZAV-UHFFFAOYSA-N
MW442.27 g/mol
LogP4.41
Rot. Bonds5

About N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide

N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 139503817) has the molecular formula C19H16BrN5O3 and a molecular weight of 442.27 g/mol. Its IUPAC name is N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID139503817
Molecular FormulaC19H16BrN5O3
Molecular Weight442.27 g/mol
Exact Mass441.04
IUPAC NameN-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1Nc1nc(Nc2ccc3c(c2)OCO3)ncc1Br
InChIInChI=1S/C19H16BrN5O3/c1-11(26)22-14-4-2-3-5-15(14)24-18-13(20)9-21-19(25-18)23-12-6-7-16-17(8-12)28-10-27-16/h2-9H,10H2,1H3,(H,22,26)(H2,21,23,24,25)
InChIKeyGRJNMWBLUZPZAV-UHFFFAOYSA-N
XLogP4.41
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 156831616
N-[4-[[5-bromo-4-(2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 10029643
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628
2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109268216
2-(1,3-benzodioxol-5-ylamino)-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109316544
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
(E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 130472936
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118908174
N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide
CID 127035032
2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 118908074
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266736
5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 172622538

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide (CID 139503817) is N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccccc1Nc1nc(Nc2ccc3c(c2)OCO3)ncc1Br.
What is the InChIKey of N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is GRJNMWBLUZPZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O3/c1-11(26)22-14-4-2-3-5-15(14)24-18-13(20)9-21-19(25-18)23-12-6-7-16-17(8-12)28-10-27-16/h2-9H,10H2,1H3,(H,22,26)(H2,21,23,24,25).
What are the key properties of N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide?
N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 442.27 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 139503817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).