2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide

C19H16ClN5O3 — CID 118908080

IUPAC2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCO3)ncc1Cl
InChIInChI=1S/C19H16ClN5O3/c1-21-18(26)12-4-2-3-5-14(12)24-17-13(20)9-22-19(25-17)23-11-6-7-15-16(8-11)28-10-27-15/h2-9H,10H2,1H3,(H,21,26)(H2,22,23,24,25)
InChIKeyXMDAFIGDOBJNGU-UHFFFAOYSA-N
MW397.82 g/mol
LogP3.71
Rot. Bonds5

About 2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 118908080) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID118908080
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC Name2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCO3)ncc1Cl
InChIInChI=1S/C19H16ClN5O3/c1-21-18(26)12-4-2-3-5-14(12)24-17-13(20)9-22-19(25-17)23-11-6-7-15-16(8-11)28-10-27-15/h2-9H,10H2,1H3,(H,21,26)(H2,22,23,24,25)
InChIKeyXMDAFIGDOBJNGU-UHFFFAOYSA-N
XLogP3.71
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide (CID 118908080) is 2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCO3)ncc1Cl.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is XMDAFIGDOBJNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-21-18(26)12-4-2-3-5-14(12)24-17-13(20)9-22-19(25-17)23-11-6-7-15-16(8-11)28-10-27-15/h2-9H,10H2,1H3,(H,21,26)(H2,22,23,24,25).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 397.82 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 118908080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).