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

C22H23N5O2 — CID 112906145

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2ccc3c(c2)OCCO3)nc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C22H23N5O2/c1-2-12-27(11-1)18-6-3-16(4-7-18)25-22-23-10-9-21(26-22)24-17-5-8-19-20(15-17)29-14-13-28-19/h3-10,15H,1-2,11-14H2,(H2,23,24,25,26)
InChIKeyLGWAMYXCCCHQHS-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.34
Rot. Bonds5

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

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112906145) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112906145
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2ccc3c(c2)OCCO3)nc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C22H23N5O2/c1-2-12-27(11-1)18-6-3-16(4-7-18)25-22-23-10-9-21(26-22)24-17-5-8-19-20(15-17)29-14-13-28-19/h3-10,15H,1-2,11-14H2,(H2,23,24,25,26)
InChIKeyLGWAMYXCCCHQHS-UHFFFAOYSA-N
XLogP4.34
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112904481
2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906073
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904653
4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112882085
4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112883635
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 80748841
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
4-N-(2-methylpropyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883290
4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112903597
2-N-(2-tert-butylphenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112903369
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine
CID 112903040
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112906145) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is c1cc(Nc2ccc3c(c2)OCCO3)nc(Nc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is LGWAMYXCCCHQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-2-12-27(11-1)18-6-3-16(4-7-18)25-22-23-10-9-21(26-22)24-17-5-8-19-20(15-17)29-14-13-28-19/h3-10,15H,1-2,11-14H2,(H2,23,24,25,26).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 389.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112906145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).