2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide

C20H17ClN4O3 — CID 109268988

IUPAC2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1Nc1ncc(C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C20H17ClN4O3/c1-12-15(21)3-2-4-16(12)25-20-22-10-13(11-23-20)19(26)24-14-5-6-17-18(9-14)28-8-7-27-17/h2-6,9-11H,7-8H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyUXZOYTQJGGUGAO-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.21
Rot. Bonds4

About 2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide

2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide (PubChem CID 109268988) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
PubChem CID109268988
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1Nc1ncc(C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C20H17ClN4O3/c1-12-15(21)3-2-4-16(12)25-20-22-10-13(11-23-20)19(26)24-14-5-6-17-18(9-14)28-8-7-27-17/h2-6,9-11H,7-8H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyUXZOYTQJGGUGAO-UHFFFAOYSA-N
XLogP4.21
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109163546
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide
CID 109267405
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109268433
2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
CID 109270464
2-(3-chloro-2-methylanilino)-N-(4-ethylphenyl)pyrimidine-5-carboxamide
CID 109267440
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide
CID 109258224
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628
N-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide
CID 109221115
N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109317097
N'-(3-chloro-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108955118
2-(2-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109268651
2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26417495

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide (CID 109268988) is 2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide is Cc1c(Cl)cccc1Nc1ncc(C(=O)Nc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide?
The InChIKey is UXZOYTQJGGUGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-15(21)3-2-4-16(12)25-20-22-10-13(11-23-20)19(26)24-14-5-6-17-18(9-14)28-8-7-27-17/h2-6,9-11H,7-8H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of 2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide?
2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide has a molecular weight of 396.83 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).