2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine

C21H22N4O2 — CID 112932761

IUPAC2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)Nc1cc(-c2ccccc2)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H22N4O2/c1-14(2)22-20-13-17(15-6-4-3-5-7-15)24-21(25-20)23-16-8-9-18-19(12-16)27-11-10-26-18/h3-9,12-14H,10-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyGKHTUWOBDSYSAP-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.48
Rot. Bonds5

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

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 112932761) 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)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID112932761
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)Nc1cc(-c2ccccc2)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H22N4O2/c1-14(2)22-20-13-17(15-6-4-3-5-7-15)24-21(25-20)23-16-8-9-18-19(12-16)27-11-10-26-18/h3-9,12-14H,10-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyGKHTUWOBDSYSAP-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine
CID 112933971
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907216
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938858
2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
CID 112933059
6-N-(1,3-benzodioxol-5-yl)-2-phenyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112879405
1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112932746
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934961
2-N-(2-methylphenyl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932714
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939056
4-N-(4-methylphenyl)-6-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932857
4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112936235
4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine
CID 112933968

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine (CID 112932761) is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine is CC(C)Nc1cc(-c2ccccc2)nc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is GKHTUWOBDSYSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14(2)22-20-13-17(15-6-4-3-5-7-15)24-21(25-20)23-16-8-9-18-19(12-16)27-11-10-26-18/h3-9,12-14H,10-11H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine?
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 362.43 g/mol, XLogP of 4.48, 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)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 112932761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).