2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide

C25H30N6O3 — CID 174422323

IUPAC2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide
SMILESCc1cc(C(C(=O)NCc2ccc3c(c2)OCCO3)C2CCCCCN2)nc(-n2ccnc2)n1
InChIInChI=1S/C25H30N6O3/c1-17-13-20(30-25(29-17)31-10-9-26-16-31)23(19-5-3-2-4-8-27-19)24(32)28-15-18-6-7-21-22(14-18)34-12-11-33-21/h6-7,9-10,13-14,16,19,23,27H,2-5,8,11-12,15H2,1H3,(H,28,32)
InChIKeyHMJTXLNSQHYRKZ-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.67
Rot. Bonds6

About 2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide

2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide (PubChem CID 174422323) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide.

Molecular Properties

Compound Name2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide
PubChem CID174422323
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide
SMILESCc1cc(C(C(=O)NCc2ccc3c(c2)OCCO3)C2CCCCCN2)nc(-n2ccnc2)n1
InChIInChI=1S/C25H30N6O3/c1-17-13-20(30-25(29-17)31-10-9-26-16-31)23(19-5-3-2-4-8-27-19)24(32)28-15-18-6-7-21-22(14-18)34-12-11-33-21/h6-7,9-10,13-14,16,19,23,27H,2-5,8,11-12,15H2,1H3,(H,28,32)
InChIKeyHMJTXLNSQHYRKZ-UHFFFAOYSA-N
XLogP2.67
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 58654498
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 22487804
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide
CID 174424946
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide
CID 58654401
ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate
CID 11532532
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-2-carboxamide
CID 22488699
N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
CID 22488283
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488239
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-cyclohexyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,2-dicarboxamide
CID 22488796
methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488199
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 22488841
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
CID 22487861

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide?
The IUPAC name of 2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide (CID 174422323) is 2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide.
What is the SMILES notation for 2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide?
The canonical SMILES for 2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide is Cc1cc(C(C(=O)NCc2ccc3c(c2)OCCO3)C2CCCCCN2)nc(-n2ccnc2)n1.
What is the InChIKey of 2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide?
The InChIKey is HMJTXLNSQHYRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-17-13-20(30-25(29-17)31-10-9-26-16-31)23(19-5-3-2-4-8-27-19)24(32)28-15-18-6-7-21-22(14-18)34-12-11-33-21/h6-7,9-10,13-14,16,19,23,27H,2-5,8,11-12,15H2,1H3,(H,28,32).
What are the key properties of 2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide?
2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide has a molecular weight of 462.55 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide is sourced from PubChem (CID 174422323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).