N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide

C20H17ClN4O3 — CID 109317097

IUPACN-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccnc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C20H17ClN4O3/c1-12-14(21)3-2-4-15(12)24-19(26)16-7-8-22-20(25-16)23-13-5-6-17-18(11-13)28-10-9-27-17/h2-8,11H,9-10H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyJCTDJSQWFZPYJY-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.21
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide

N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide (PubChem CID 109317097) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
PubChem CID109317097
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccnc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C20H17ClN4O3/c1-12-14(21)3-2-4-15(12)24-19(26)16-7-8-22-20(25-16)23-13-5-6-17-18(11-13)28-10-9-27-17/h2-8,11H,9-10H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyJCTDJSQWFZPYJY-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

N-(2-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109316794
N-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide
CID 109221115
2-(3-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109316816
N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109317094
N-(2,6-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109318573
2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109316960
2-(2-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109316704
N-(3-chloro-2-methylphenyl)-2-(4-ethylanilino)pyrimidine-4-carboxamide
CID 109315663
2-(1,3-benzodioxol-5-ylamino)-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109316544
2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
CID 109268988
2-(3-chloro-2-methylanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109316980
6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850220

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide (CID 109317097) is N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide is Cc1c(Cl)cccc1NC(=O)c1ccnc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide?
The InChIKey is JCTDJSQWFZPYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-14(21)3-2-4-15(12)24-19(26)16-7-8-22-20(25-16)23-13-5-6-17-18(11-13)28-10-9-27-17/h2-8,11H,9-10H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide?
N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-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 N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109317097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).