5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine

C19H19N5O3 — CID 137404998

IUPAC5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(C2COc3cc(Cc4cnc(N)nc4N)ccc3O2)cn1
InChIInChI=1S/C19H19N5O3/c1-25-17-5-3-12(8-22-17)16-10-26-15-7-11(2-4-14(15)27-16)6-13-9-23-19(21)24-18(13)20/h2-5,7-9,16H,6,10H2,1H3,(H4,20,21,23,24)
InChIKeyQRFNQBPLURPDFX-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.15
Rot. Bonds4

About 5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine

5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 137404998) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine
PubChem CID137404998
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(C2COc3cc(Cc4cnc(N)nc4N)ccc3O2)cn1
InChIInChI=1S/C19H19N5O3/c1-25-17-5-3-12(8-22-17)16-10-26-15-7-11(2-4-14(15)27-16)6-13-9-23-19(21)24-18(13)20/h2-5,7-9,16H,6,10H2,1H3,(H4,20,21,23,24)
InChIKeyQRFNQBPLURPDFX-UHFFFAOYSA-N
XLogP2.15
TPSA118.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine (CID 137404998) is 5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine is COc1ccc(C2COc3cc(Cc4cnc(N)nc4N)ccc3O2)cn1.
What is the InChIKey of 5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is QRFNQBPLURPDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-25-17-5-3-12(8-22-17)16-10-26-15-7-11(2-4-14(15)27-16)6-13-9-23-19(21)24-18(13)20/h2-5,7-9,16H,6,10H2,1H3,(H4,20,21,23,24).
What are the key properties of 5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine?
5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 365.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 137404998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).