6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide

C22H22N4O3 — CID 112851443

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide
SMILESCCCNC(=O)c1cc(Nc2ccc3c(c2)OCCO3)nc(-c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-2-10-23-22(27)17-14-20(26-21(25-17)15-6-4-3-5-7-15)24-16-8-9-18-19(13-16)29-12-11-28-18/h3-9,13-14H,2,10-12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyYTYIPHCTDCDJML-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.80
Rot. Bonds6

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide

6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide (PubChem CID 112851443) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide
PubChem CID112851443
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide
SMILESCCCNC(=O)c1cc(Nc2ccc3c(c2)OCCO3)nc(-c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-2-10-23-22(27)17-14-20(26-21(25-17)15-6-4-3-5-7-15)24-16-8-9-18-19(13-16)29-12-11-28-18/h3-9,13-14H,2,10-12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyYTYIPHCTDCDJML-UHFFFAOYSA-N
XLogP3.80
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-anilino-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851408
6-(3-chloroanilino)-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851418
N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851331
6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide
CID 112854344
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319223
6-[(5-methyl-1,2-oxazol-3-yl)amino]-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851453
6-anilino-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4-carboxamide
CID 112853763
N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109340166
6-(2,5-dimethoxyanilino)-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851430
4-N-cyclopropyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylpyrimidine-4,6-diamine
CID 112879556
[6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112852782
6-(1,3-benzodioxol-5-ylamino)-N-propylpyridazine-3-carboxamide
CID 109109368

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide (CID 112851443) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide is CCCNC(=O)c1cc(Nc2ccc3c(c2)OCCO3)nc(-c2ccccc2)n1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide?
The InChIKey is YTYIPHCTDCDJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-2-10-23-22(27)17-14-20(26-21(25-17)15-6-4-3-5-7-15)24-16-8-9-18-19(13-16)29-12-11-28-18/h3-9,13-14H,2,10-12H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide?
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide is sourced from PubChem (CID 112851443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).