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

C20H23N5O2 — CID 47000569

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1nn(C)c(C)c1-c1ccnc(NCc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C20H23N5O2/c1-13-19(14(2)25(3)24-13)16-7-8-21-20(23-16)22-12-15-5-6-17-18(11-15)27-10-4-9-26-17/h5-8,11H,4,9-10,12H2,1-3H3,(H,21,22,23)
InChIKeyYIDBJJMDBIZTAD-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.27
Rot. Bonds4

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 47000569) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID47000569
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1nn(C)c(C)c1-c1ccnc(NCc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C20H23N5O2/c1-13-19(14(2)25(3)24-13)16-7-8-21-20(23-16)22-12-15-5-6-17-18(11-15)27-10-4-9-26-17/h5-8,11H,4,9-10,12H2,1-3H3,(H,21,22,23)
InChIKeyYIDBJJMDBIZTAD-UHFFFAOYSA-N
XLogP3.27
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 31106692
N-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 46984116
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine
CID 66501874
N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 63547720
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 146123063
N-(2-methylprop-2-enyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 46993257
N-cyclobutyl-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 46985481
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56866225
1-methyl-4-[2-[[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol
CID 46999637
N-[2-(1,3-thiazol-4-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 46996147
4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 131907140
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine
CID 126766699

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine (CID 47000569) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine is Cc1nn(C)c(C)c1-c1ccnc(NCc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is YIDBJJMDBIZTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-13-19(14(2)25(3)24-13)16-7-8-21-20(23-16)22-12-15-5-6-17-18(11-15)27-10-4-9-26-17/h5-8,11H,4,9-10,12H2,1-3H3,(H,21,22,23).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 365.44 g/mol, XLogP of 3.27, 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-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 47000569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).