6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine

C21H22N4O2 — CID 112865521

IUPAC6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
SMILESCC(C)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C21H22N4O2/c1-14(2)16-5-3-4-6-17(16)25-21-12-20(22-13-23-21)24-15-7-8-18-19(11-15)27-10-9-26-18/h3-8,11-14H,9-10H2,1-2H3,(H2,22,23,24,25)
InChIKeyKZVNNAVZWPIFEM-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.86
Rot. Bonds5

About 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine

6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 112865521) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
PubChem CID112865521
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
SMILESCC(C)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C21H22N4O2/c1-14(2)16-5-3-4-6-17(16)25-21-12-20(22-13-23-21)24-15-7-8-18-19(11-15)27-10-9-26-18/h3-8,11-14H,9-10H2,1-2H3,(H2,22,23,24,25)
InChIKeyKZVNNAVZWPIFEM-UHFFFAOYSA-N
XLogP4.86
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109357578
4-N-butan-2-yl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112855607
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide
CID 109291991
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyridine-3-carboxamide
CID 109163021
4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112865911
4-N-(1,3-benzodioxol-5-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112865548
N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865512
4-N-cyclopropyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112854840
1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866685
methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865516
1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865510
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338994

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine (CID 112865521) is 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine is CC(C)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCCO3)ncn1.
What is the InChIKey of 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is KZVNNAVZWPIFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14(2)16-5-3-4-6-17(16)25-21-12-20(22-13-23-21)24-15-7-8-18-19(11-15)27-10-9-26-18/h3-8,11-14H,9-10H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine?
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 362.43 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112865521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).