2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine

C21H22N4O2 — CID 112903040

IUPAC2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine
SMILESCCc1cccc(C)c1Nc1ccnc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H22N4O2/c1-3-15-6-4-5-14(2)20(15)24-19-9-10-22-21(25-19)23-16-7-8-17-18(13-16)27-12-11-26-17/h4-10,13H,3,11-12H2,1-2H3,(H2,22,23,24,25)
InChIKeyPFXIGESQIQRDBA-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.61
Rot. Bonds5

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

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 112903040) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine
PubChem CID112903040
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine
SMILESCCc1cccc(C)c1Nc1ccnc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H22N4O2/c1-3-15-6-4-5-14(2)20(15)24-19-9-10-22-21(25-19)23-16-7-8-17-18(13-16)27-12-11-26-17/h4-10,13H,3,11-12H2,1-2H3,(H2,22,23,24,25)
InChIKeyPFXIGESQIQRDBA-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928938
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964595
4-N-(2-ethyl-6-methylphenyl)-2-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112903019
1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903028
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904653
4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112883635
2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112904481
4-N-(2,6-diethylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 112901770
2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine
CID 112904503
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-bromo-3-methylphenyl)pyrimidine-2,4-diamine
CID 112906402
ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906464
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 80748841

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine (CID 112903040) is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine is CCc1cccc(C)c1Nc1ccnc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine?
The InChIKey is PFXIGESQIQRDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-15-6-4-5-14(2)20(15)24-19-9-10-22-21(25-19)23-16-7-8-17-18(13-16)27-12-11-26-17/h4-10,13H,3,11-12H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine?
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 362.43 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112903040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).