N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C18H19N5O2 — CID 31106692

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(-c2ccnc(NCc3ccc4c(c3)OCCCO4)n2)cn1
InChIInChI=1S/C18H19N5O2/c1-23-12-14(11-21-23)15-5-6-19-18(22-15)20-10-13-3-4-16-17(9-13)25-8-2-7-24-16/h3-6,9,11-12H,2,7-8,10H2,1H3,(H,19,20,22)
InChIKeySLCIKNRYLINNRC-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.65
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 31106692) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID31106692
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(-c2ccnc(NCc3ccc4c(c3)OCCCO4)n2)cn1
InChIInChI=1S/C18H19N5O2/c1-23-12-14(11-21-23)15-5-6-19-18(22-15)20-10-13-3-4-16-17(9-13)25-8-2-7-24-16/h3-6,9,11-12H,2,7-8,10H2,1H3,(H,19,20,22)
InChIKeySLCIKNRYLINNRC-UHFFFAOYSA-N
XLogP2.65
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 31106692) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cn1cc(-c2ccnc(NCc3ccc4c(c3)OCCCO4)n2)cn1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is SLCIKNRYLINNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-23-12-14(11-21-23)15-5-6-19-18(22-15)20-10-13-3-4-16-17(9-13)25-8-2-7-24-16/h3-6,9,11-12H,2,7-8,10H2,1H3,(H,19,20,22).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 337.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 31106692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).